Mrv1572004191602332D          

 13 12  0  0  0  0            999 V2000
    2.4454    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009032

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3

> <INCHI_KEY>
IMFACGCPASFAPR-UHFFFAOYSA-N

> <FORMULA>
C12H27N

> <MOLECULAR_WEIGHT>
185.355

> <EXACT_MASS>
185.214349873

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
25.8611455282049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributylamine

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.161866509666666

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.824563791501626

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.60890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tri N-Butylamine

> <CAS>
102-82-9

> <SYNONYMS>
Tributylamine; tributylamine

$$$$