Molecule

ID:52338

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄
Molecular Mass
194.62098
Exact Mass
194.03592392
Charge
0
InChI
InChI=1S/C8H7ClN4/c1-5-2-3-6(9)4-7(5)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
ODAHRMPCXGTFKM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1nnn[nH]1)C
Isomeric Smiles
[nH]1nnnc1c1c(ccc(c1)Cl)C
Calculated Properties
JChem
Acid pKa
4.2762623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2713245
LogD (pH = 7.4)
0.7723599
Log P
2.3712718
Molar Refractivity
63.2662
Polarizability
19.30839
Polar Surface Area
54.46
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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