Molecule

ID:39694

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃
Molecular Mass
153.56906
Exact Mass
153.00937482
Charge
0
InChI
InChI=1S/C6H4ClN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
InChIKey
XDDIMILABMXHFG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1)Cl)N
Isomeric Smiles
c1(cnc(c(c1)Cl)N)C#N
Calculated Properties
JChem
Acid pKa
19.623861
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.98122483
LogD (pH = 7.4)
0.9812456
Log P
0.9812458
Molar Refractivity
39.4414
Polarizability
14.337348
Polar Surface Area
62.7
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
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References
Bioactivity
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