Molecule

ID:105919

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClN₄
Molecular Mass
204.6158
Exact Mass
204.02027386
Charge
0
InChI
InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H
InChIKey
UGTJLJZQQFGTJD-UHFFFAOYSA-N
Canonic Smiles
N#CC(=NNc1cccc(c1)Cl)C#N
Isomeric Smiles
Clc1cc(NN=C(C#N)C#N)ccc1
Calculated Properties
JChem
Acid pKa
10.596134
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.193605
LogD (pH = 7.4)
3.193337
Log P
3.1936085
Molar Refractivity
54.2857
Polarizability
19.314234
Polar Surface Area
71.97
Rotatable Bonds
2
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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