Mrv0541 02241221342D          

  5  4  0  0  0  0            999 V2000
   -3.5357    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    4.7732    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
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004248

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3

> <INCHI_KEY>
BHRZNVHARXXAHW-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.519435113826193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.670446509

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.43899413708756

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.610200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sec-butylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
sec-Butylamine

> <CAS>
513-49-5

> <SYNONYMS>
2-Butanamine; butan-2-amine

$$$$