Mrv1718010211716082D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04419

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1

> <INCHI_KEY>
LRQKBLKVPFOOQJ-RXMQYKEDSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.1729

> <EXACT_MASS>
131.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.434842697218588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminohexanoic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.4286287541080052

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7878511623266418

> <JCHEM_PKA_STRONGEST_BASIC>
9.526564602098674

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.2233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-norleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04419

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-norleucine

> <SYNONYMS>
D-(−)-norleucine; D-2-aminohexanoic acid

$$$$