Molecule

ID:68286

General Information
Structure
Molecular Formula
C₇H₄ClN₃O
Molecular Mass
181.57916
Exact Mass
181.00428944
Charge
0
InChI
InChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3H,(H,10,11,12)
InChIKey
BBPUOYYUBFLNML-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(c1)c(=O)[nH]cn2
Isomeric Smiles
c1nc2c(c(=O)[nH]1)cc(nc2)Cl
Calculated Properties
JChem
Acid pKa
10.0535
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33107612
LogD (pH = 7.4)
0.33044556
Log P
0.33129123
Molar Refractivity
46.6086
Polarizability
16.129267
Polar Surface Area
54.35
Rotatable Bonds
0
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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