Molecule

ID:54918

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O
Molecular Mass
181.57916
Exact Mass
181.00428944
Charge
0
InChI
InChI=1S/C7H4ClN3O/c8-7-6-5(10-3-11-7)4(2-12)1-9-6/h1-3,9H
InChIKey
RBECIRPDHXWKLF-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1[nH]cc2C=O
Isomeric Smiles
c1nc2c(c(n1)Cl)[nH]cc2C=O
Calculated Properties
JChem
Acid pKa
9.752869
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0695148
LogD (pH = 7.4)
1.0692015
Log P
1.071072
Molar Refractivity
45.8869
Polarizability
17.633068
Polar Surface Area
58.64
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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