Molecule

ID:80521

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂NO
Molecular Mass
178.016
Exact Mass
176.97481915
Charge
0
InChI
InChI=1S/C6H4ClNO.ClH/c7-6(9)5-1-3-8-4-2-5;/h1-4H;1H
InChIKey
BNTRVUUJBGBGLZ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccncc1.Cl
Isomeric Smiles
O=C(c1ccncc1)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.94607455
LogD (pH = 7.4)
0.94648075
Log P
0.94648594
Molar Refractivity
35.0158
Polarizability
13.2192745
Polar Surface Area
29.96
Rotatable Bonds
1
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
References
Bioactivity
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