Molecule
ID:51740
General Information
Molecular Formula
C₆H₆ClN₃O
Molecular Mass
171.58434
Exact Mass
171.01993951
Charge
0
InChI
InChI=1S/C6H6ClN3O/c7-4-1-2-5(9-3-4)6(11)10-8/h1-3H,8H2,(H,10,11)
InChIKey
JVKNTLQLSWDDCY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cn1)Cl
Isomeric Smiles
C(=O)(c1ncc(cc1)Cl)NN
Calculated Properties
JChem
Acid pKa
13.884966
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.2990268
LogD (pH = 7.4)
0.29962522
Log P
0.299633
Molar Refractivity
41.8964
Polarizability
15.668014
Polar Surface Area
68.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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