Molecule

ID:36501

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₂
Molecular Mass
221.63972
Exact Mass
221.02435618
Charge
0
InChI
InChI=1S/C11H8ClNO2/c12-7-10-9(11(14)15-13-10)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+
InChIKey
BTQCQXBKIFZOCS-RMKNXTFCSA-N
Canonic Smiles
ClCC1=NOC(=O)/C/1=C/c1ccccc1
Isomeric Smiles
C\1(=C\c2ccccc2)/C(=O)ON=C1CCl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1993475
LogD (pH = 7.4)
3.1993504
Log P
3.1993506
Molar Refractivity
57.768
Polarizability
21.970856
Polar Surface Area
38.66
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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