Molecule

ID:63107

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃
Molecular Mass
153.56906
Exact Mass
153.00937482
Charge
0
InChI
InChI=1S/C6H4ClN3/c7-5-2-1-4-3-8-10-6(4)9-5/h1-3H,(H,8,9,10)
InChIKey
NWYLBGYCSAJFCB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)[nH]nc2
Isomeric Smiles
c1c(nc2c(c1)cn[nH]2)Cl
Calculated Properties
JChem
Log P
1.2703192
Molar Refractivity
39.7349
Polarizability
15.028744
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
10.784847
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2702968
LogD (pH = 7.4)
1.2701442
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
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References
Bioactivity
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