
  Mrv0541 02231219472D          

 10  9  0  0  0  0            999 V2000
   14.8624  -12.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758  -13.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903  -14.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1479  -14.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4336  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5769  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03681

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
UZTFMUBKZQVKLK-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.804365904565287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetamidobutanoic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.8029550126666665

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.83601256550519

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.487598241065802

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6279210708146804

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
34.901599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamidobutyrate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03681

> <GENERIC_NAME>
4-Acetamidobutanoic acid

> <SYNONYMS>
4-(Acetylamino)butanoate; 4-(Acetylamino)butanoic acid; 4-Acetamidobutyric acid; N-Acetyl-4-aminobutanoate; N-Acetyl-4-aminobutanoic acid; N-Acetyl-4-aminobutyric acid; N-Acetyl-GABA; N-Acetyl-gamma-amino-N-butyric acid; N-Acetyl-gamma-aminobutyrate; N4-Acetylaminobutanoate; N4-Acetylaminobutanoic acid

$$$$
