
  Mrv0541 02241203492D          

 11 10  0  0  0  0            999 V2000
   14.9516  -10.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6661   -9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3806  -10.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0951   -9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8096  -10.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5241   -9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2386  -10.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9530   -9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6676  -10.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3820   -9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0966  -10.2273    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000827

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2

> <INCHI_KEY>
QZBYOYPROVGOGE-UHFFFAOYSA-N

> <FORMULA>
C8H21N3

> <MOLECULAR_WEIGHT>
159.2724

> <EXACT_MASS>
159.173547687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.904693787528277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-aminopentyl)(3-aminopropyl)amine

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.7049952750000001

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.89817484046326

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
49.5694

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminopropylcadaverine

> <JCHEM_VEBER_RULE>
0

$$$$
