Molecule

ID:65887

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃
Molecular Mass
167.59564
Exact Mass
167.02502489
Charge
0
InChI
InChI=1S/C7H6ClN3/c1-4-2-9-7-5(4)6(8)10-3-11-7/h2-3H,1H3,(H,9,10,11)
InChIKey
NISJMYPRXDUYTF-UHFFFAOYSA-N
Canonic Smiles
Cc1c[nH]c2c1c(Cl)ncn2
Isomeric Smiles
n1cnc2c(c1Cl)c(c[nH]2)C
Calculated Properties
JChem
Acid pKa
14.365139
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8368342
LogD (pH = 7.4)
1.8533875
Log P
1.8536028
Molar Refractivity
44.6687
Polarizability
16.803238
Polar Surface Area
41.57
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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