Molecule

ID:28527

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄
Molecular Mass
194.62098
Exact Mass
194.03592392
Charge
0
InChI
InChI=1S/C8H7ClN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
InChIKey
WOHQVUYHPVQGAQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N)n1cnnc1
Isomeric Smiles
n1(c2cc(c(cc2)Cl)N)cnnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3248904
LogD (pH = 7.4)
-0.32381374
Log P
-0.3238
Molar Refractivity
63.7278
Polarizability
19.541456
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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