513
  Mrv1652305271900022D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001901

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

> <INCHI_KEY>
SLXKOJJOQWFEFD-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.1729

> <EXACT_MASS>
131.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.711240455028708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-aminohexanoic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-1.9971552340836574

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726140016186165

> <JCHEM_PKA_STRONGEST_BASIC>
10.205507442299444

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.6598

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminocaproic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001901

> <GENERIC_NAME>
Aminocaproic acid

> <SYNONYMS>
6-amino-Hexanoate; 6-amino-Hexanoic acid; 6-Amino-n-hexanoate; 6-Amino-n-hexanoic acid; 6-Aminocaproate; 6-Aminocaproic acid; 6-Aminohexanoate; 6-aminohexanoic acid; Acepramin; Acepramine; Acikaprin; Afibrin; Amicar; Amikar; Aminokapron; Atsemin; Caplamin; Capracid; Capramol; Capranol; Caprocid; Caprolisin; e-Amino-n-hexanoate; e-Amino-n-hexanoic acid; e-Aminocaproate; e-Aminocaproic acid; e-Aminocaproic acid USP; e-Aminohexanoate; e-Aminohexanoic acid; e-Leucine; e-Norleucine; Epsamon; Epsicapron; Epsikapron; Epsilcapramine; Epsillon-Aminocaproate; Epsillon-Aminocaproic acid; Epsillon-Aminocaproic acid' Epsilcapramin; Epsilon S; epsilon-Amino-n-hexanoate; epsilon-Amino-n-hexanoic acid; epsilon-Aminocaproate; epsilon-Aminocaproic acid; epsilon-Aminocaproic acid USP; epsilon-Aminohexanoate; epsilon-Aminohexanoic acid; epsilon-Leucine; epsilon-Norleucine; epsilon-S; H-6-Ahx-OH; H-EAhx-OH; H-epsilon-Acp-OH; Hemocaprol; Hemopar; Hepin; Ipsilon; omega-Aminocaproate; omega-Aminocaproic acid; omega-Aminohexanoate; omega-Aminohexanoic acid; Respramin; w-Aminocaproate; w-Aminocaproic acid; w-Aminohexanoate; w-Aminohexanoic acid

$$$$