Molecule

ID:90445

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃
Molecular Mass
153.56906
Exact Mass
153.00937482
Charge
0
InChI
InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)
InChIKey
GDXABUJCXZZPBI-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(c1)nc[nH]2
Isomeric Smiles
[nH]1c2c(cc(nc2)Cl)nc1
Calculated Properties
JChem
Acid pKa
10.641842
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8632923
LogD (pH = 7.4)
0.86579514
Log P
0.8660534
Molar Refractivity
38.6777
Polarizability
15.686654
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
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Molecule Details
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References
Bioactivity
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