Molecule
ID:79726
General Information
Molecular Formula
C₉H₅ClN₄
Molecular Mass
204.6158
Exact Mass
204.02027386
Charge
0
InChI
InChI=1S/C9H5ClN4/c10-9-5-8(13-14-11)6-3-1-2-4-7(6)12-9/h1-5H
InChIKey
GYQMOFQERVBSFX-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1cc(Cl)nc2c1cccc2
Isomeric Smiles
[N+](=[N-])=Nc1c2c(nc(c1)Cl)cccc2
Calculated Properties
JChem
Acid pKa
4.442194
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.271819
LogD (pH = 7.4)
3.2615898
Log P
3.3754919
Molar Refractivity
56.133
Polarizability
21.103067
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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