Mrv0541 02231220352D          

  9  8  0  0  0  0            999 V2000
   18.3849   -4.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271   -4.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9560   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2416   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3849   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -3.7401    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  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087478

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)

> <INCHI_KEY>
BWHGMFYTDQEALD-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.590688695983491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-oxopentanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.595682911607415

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.74990300336155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1122390128026995

> <JCHEM_PKA_STRONGEST_BASIC>
9.793079801179742

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.803799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087478

> <GENERIC_NAME>
5-Amino-2-oxopentanoic acid

$$$$