Molecule

ID:23823

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClN₃
Molecular Mass
177.59046
Exact Mass
177.00937482
Charge
0
InChI
InChI=1S/C8H4ClN3/c9-7-5(3-10)4-12-8-6(7)1-2-11-8/h1-2,4H,(H,11,12)
InChIKey
ULYGKPKPBWOTFQ-UHFFFAOYSA-N
Canonic Smiles
Clc1c(cnc2c1cc[nH]2)C#N
Isomeric Smiles
c1(cnc2c(c1Cl)cc[nH]2)C#N
Calculated Properties
JChem
Acid pKa
13.957404
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6819377
LogD (pH = 7.4)
1.6819382
Log P
1.6819383
Molar Refractivity
45.4666
Polarizability
17.714462
Polar Surface Area
52.47
Rotatable Bonds
0
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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