Mrv1652306231722382D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13238

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3

> <INCHI_KEY>
VSRBKQFNFZQRBM-UHFFFAOYSA-N

> <FORMULA>
C7H17N

> <MOLECULAR_WEIGHT>
115.22

> <EXACT_MASS>
115.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626294198064134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-2-amine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.004152504

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.430856124035103

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
37.413199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuaminoheptane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tuaminoheptane

> <SYNONYMS>
1-Methylhexylamine; 2-Aminoheptane; 2-Heptanamine; 2-Heptylamine; Tuaminoheptane; Tuaminoheptano; Tuaminoheptanum

> <INTERNATIONAL_BRANDS>
Heptadrine; Heptin; Tuamine

> <SALTS>
Tuaminoheptane sulfate

$$$$