Molecule
ID:83450
General Information
Molecular Formula
C₉H₅ClN₄
Molecular Mass
204.6158
Exact Mass
204.02027386
Charge
0
InChI
InChI=1S/C9H5ClN4/c10-7-5-9(13-14-11)12-8-4-2-1-3-6(7)8/h1-5H
InChIKey
QZZNHNSFGWCCTF-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1cc(Cl)c2c(n1)cccc2
Isomeric Smiles
[N+](=Nc1nc2ccccc2c(c1)Cl)=[N-]
Calculated Properties
JChem
Acid pKa
4.30852
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6435406
LogD (pH = 7.4)
3.635832
Log P
3.7497723
Molar Refractivity
55.3852
Polarizability
21.05591
Polar Surface Area
42.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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