Molecule

ID:112998

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-11-6-2-7(8)9-3-5(6)4-10/h2-4H,1H3
InChIKey
MJKBQIXGOHBBFO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)ncc1C=O
Isomeric Smiles
c1(c(cc(nc1)Cl)OC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1345719
LogD (pH = 7.4)
1.1346257
Log P
1.1346263
Molar Refractivity
42.8144
Polarizability
15.853875
Polar Surface Area
39.19
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
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Molecule Details
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References
Bioactivity
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