N-Butyrylglycine.mol
  Mrv1652305271900222D          

 10  9  0  0  0  0            999 V2000
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000808

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC(=O)NCC(O)=O

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

> <INCHI_KEY>
WPSSBBPLVMTKRN-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.63825075516502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butanamidoacetic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.18352444200000004

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.809584079020865

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.062989857092291

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8713891837814174

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
34.6751

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000808

> <GENERIC_NAME>
N-Butyrylglycine

> <SYNONYMS>
Butyrylglycine; N-(1-Oxobutyl)glycine; N-Butanoylglycine; N-butyryl-Glycine; N-Butyrylglycine

$$$$