4,5-Dihydroorotic acid.mol
  Mrv0541 02231218342D          

 11 11  0  0  0  0            999 V2000
    0.0087    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.4425    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000147

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C1CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)

> <INCHI_KEY>
UFIVEPVSAGBUSI-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O4

> <MOLECULAR_WEIGHT>
158.1121

> <EXACT_MASS>
158.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.053155233796954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dioxo-1,3-diazinane-4-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.5232681353333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.746806180491776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2849203199118633

> <JCHEM_PKA_STRONGEST_BASIC>
-8.186843445720307

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
31.575400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroorotic acid

> <JCHEM_VEBER_RULE>
0

$$$$
