Molecule

ID:16116

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O
Molecular Mass
171.58434
Exact Mass
171.01993951
Charge
0
InChI
InChI=1S/C6H6ClN3O/c7-4-5(11)10-6-8-2-1-3-9-6/h1-3H,4H2,(H,8,9,10,11)
InChIKey
JHKOSWFVNOWHEU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ncccn1
Isomeric Smiles
N(c1ncccn1)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.86373
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5035677
LogD (pH = 7.4)
0.5035614
Log P
0.5035757
Molar Refractivity
42.2845
Polarizability
15.359615
Polar Surface Area
54.88
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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