Mrv1652305052017402D          

  9  8  0  0  0  0            999 V2000
10000.0048 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2899 9999.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5750 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8599 9999.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.575010000.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7206 9999.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4343 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1500 9999.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.434310000.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109679

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

> <INCHI_KEY>
LJLLAWRMBZNPMO-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.748321686512519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamidopropanoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.0916162176666668

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.723466750772278

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.342380528955985

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5751634073868708

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
30.146600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-β-alanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109679

> <GENERIC_NAME>
N-Acetyl-beta-alanine

$$$$