Mrv0541 05031423482D
13 12 0 0 0 0 999 V2000
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
5 1 1 0 0 0 0
6 3 1 0 0 0 0
7 2 1 0 0 0 0
9 4 1 0 0 0 0
10 8 2 0 0 0 0
11 8 1 0 0 0 0
12 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 8 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004803
> <DATABASE_NAME>
MIME
> <SMILES>
NCCCNCCCCNC(N)=N
> <INCHI_IDENTIFIER>
InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)
> <INCHI_KEY>
XYCUJKFFVBCJEF-UHFFFAOYSA-N
> <FORMULA>
C8H21N5
> <MOLECULAR_WEIGHT>
187.2858
> <EXACT_MASS>
187.179695697
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
22.955832927034354
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{4-[(3-aminopropyl)amino]butyl}guanidine
> <ALOGPS_LOGP>
-1.06
> <JCHEM_LOGP>
-1.4833346906666667
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA_STRONGEST_BASIC>
12.25445311428014
> <JCHEM_POLAR_SURFACE_AREA>
99.95
> <JCHEM_REFRACTIVITY>
65.68299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(3-aminopropyl)amino]butyl}guanidine
> <JCHEM_VEBER_RULE>
0
$$$$