Molecule

ID:63953

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃
Molecular Mass
167.59564
Exact Mass
167.02502489
Charge
0
InChI
InChI=1S/C7H6ClN3/c1-5-2-3-11-6(5)7(8)9-4-10-11/h2-4H,1H3
InChIKey
CBQDXECHDATNTG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn2c1c(Cl)ncn2
Isomeric Smiles
c1(ncnn2ccc(c12)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1349635
LogD (pH = 7.4)
2.134988
Log P
2.1349883
Molar Refractivity
55.7064
Polarizability
16.792093
Polar Surface Area
30.19
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
No Data Available
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Molecule Details
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References
Bioactivity
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