Mrv0541 08221314522D          

 16 15  0  0  0  0            999 V2000
   -2.9531   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016386

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NC(=N)NC(=N)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H

> <INCHI_KEY>
YSUCWSWKRIOILX-UHFFFAOYSA-N

> <FORMULA>
C10H16ClN5

> <MOLECULAR_WEIGHT>
241.721

> <EXACT_MASS>
241.109423244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.306896745556998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(2-phenylethyl)methanimidamide hydrochloride

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
0.8327289916666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.973029263601745

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
80.71559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenethylbiguanide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenformin hydrochloride

> <CAS>
834-28-6

> <SYNONYMS>
1-carbamimidamido-N-(2-phenylethyl)methanimidamide hydrochloride

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