Molecule

ID:61943

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O
Molecular Mass
171.58434
Exact Mass
171.01993951
Charge
0
InChI
InChI=1S/C6H6ClN3O/c7-4-2-1-3(6(9)11)5(8)10-4/h1-2H,(H2,8,10)(H2,9,11)
InChIKey
RZXHKUYBBAQDGZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)ccc1C(=O)N
Isomeric Smiles
c1(c(ccc(n1)Cl)C(=O)N)N
Calculated Properties
JChem
Acid pKa
13.756261
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.84590405
LogD (pH = 7.4)
0.8459665
Log P
0.8459671
Molar Refractivity
43.8595
Polarizability
15.445608
Polar Surface Area
82.0
Rotatable Bonds
1
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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