Molecule

ID:124221

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄
Molecular Mass
194.62098
Exact Mass
194.03592392
Charge
0
InChI
InChI=1S/C8H7ClN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
InChIKey
HJSKDFBSZMCRAJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)n1cncn1
Isomeric Smiles
n1(c2c(cc(cc2)Cl)N)ncnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1465509
LogD (pH = 7.4)
1.1476494
Log P
1.1476634
Molar Refractivity
53.099
Polarizability
19.528267
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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