Molecule

ID:63088

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃
Molecular Mass
153.56906
Exact Mass
153.00937482
Charge
0
InChI
InChI=1S/C6H4ClN3/c7-4-1-2-8-6-5(4)9-3-10-6/h1-3H,(H,8,9,10)
InChIKey
HAWCUEYFSQKISQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc2c1[nH]cn2
Isomeric Smiles
c1cnc2c(c1Cl)[nH]cn2
Calculated Properties
JChem
Acid pKa
9.706342
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.97019356
LogD (pH = 7.4)
0.9689511
Log P
0.9708808
Molar Refractivity
39.1892
Polarizability
14.994508
Polar Surface Area
41.57
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
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Molecule Details
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References
Bioactivity
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