Mrv1652309272007422D          

  8  7  0  0  0  0            999 V2000
   -0.5845   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01424

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <INCHI_KEY>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.269938207309668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.8108961276666666

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.090214000852688

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0736

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoic acid

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01424

> <GENERIC_NAME>
hexanoic acid

> <SYNONYMS>
(+)-S-Lysine; (S)-2,6-diamino-Hexanoate; (S)-2,6-diamino-Hexanoic acid; (S)-2,6-Diaminohexanoate; (S)-2,6-Diaminohexanoic acid; (S)-a,e-Diaminocaproate; (S)-a,e-Diaminocaproic acid; (S)-alpha,epsilon-diaminocaproic acid; (S)-Lysine; 2,6-Diaminohexanoate; 2,6-diaminohexanoic acid; 6-amino-Aminutrin; 6-amino-L-Norleucine; a-Lysine; alpha-Lysine; Aminutrin; Hexanoic acid, 2,6-diamino-, (S)-; K; L-(+)-Lysine; L-2,6-Diainohexanoate; L-2,6-Diainohexanoic acid; L-2,6-Diaminocaproate; L-2,6-Diaminocaproic acid; L-H2N(CH2)4CH(NH2)COOH; L-Lys; L-Lysin; L-Lysine; Lys; Lysine; Lysine acid; Lysine, L-

$$$$