Molecule

ID:27028

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O
Molecular Mass
171.58434
Exact Mass
171.01993951
Charge
0
InChI
InChI=1S/C6H6ClN3O/c7-3-6(11)10-5-4-8-1-2-9-5/h1-2,4H,3H2,(H,9,10,11)
InChIKey
FBVYTVCSQYVRES-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cnccn1
Isomeric Smiles
N(C(=O)CCl)c1nccnc1
Calculated Properties
JChem
Acid pKa
11.328587
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.09258946
LogD (pH = 7.4)
-0.09263599
Log P
-0.09258733
Molar Refractivity
41.6739
Polarizability
15.353961
Polar Surface Area
54.88
Rotatable Bonds
2
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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