Mrv1909 02202021282D          

  6  5  0  0  0  0            999 V2000
   -1.4289   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03107

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <INCHI_KEY>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001070827875292446

> <JCHEM_AVERAGE_POLARIZABILITY>
8.617827871827803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanoic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-3.173589452576714

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084398800362644

> <JCHEM_PKA_STRONGEST_BASIC>
10.307201201262663

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,4'-trihydroxychalcone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03107

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-Alanine

> <SYNONYMS>
3-aminopropanoic acid; 3-aminopropionic acid; beta-Alanine; β-alanine; β-aminopropionic acid; ω-aminopropionic acid

$$$$