Scopoletin
  Mrv1572001071617272D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB34344

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

> <INCHI_KEY>
RODXRVNMMDRFIK-UHFFFAOYSA-N

> <FORMULA>
C10H8O4

> <MOLECULAR_WEIGHT>
192.17

> <EXACT_MASS>
192.042258738

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.309998775137817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-6-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.3221230279999998

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.263751612912468

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882342454181455

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
49.99270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scopoletin

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB34344

> <GENERIC_NAME>
Scopoletin

> <SYNONYMS>
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI); 6-Methoxy-7-hydroxycoumarin; 6-Methoxyumbelliferone; 6-Methylesculetin; 6-O-Methylesculetin; 7-Hydroxy-5-methoxycoumarin; 7-Hydroxy-6-methoxy-2H-1-Benzopyran-2-one; 7-Hydroxy-6-methoxy-2H-chromen-2-one; 7-Hydroxy-6-methoxy-Coumarin; 7-Hydroxy-6-methoxycoumarin; Acid, chrysotropic; Acid, gelseminic; Aesculetin 6-methyl ether; b-Methylaesculetin; Baogongteng B; beta -methylesculetin; beta-Methylesculetin; Buxuletin; Chrysatropic acid; Chrysotropic acid; Escopoletin; Esculetin 6-methyl ether; Esculetin-6-methyl ether; Gelseminic acid; Methylesculetin; Murrayetin; Scopoletin; Scopoletine; Scopoletol

$$$$
