Molecule

ID:44656

General Information
Structure
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
InChIKey
TWUXBVMXSBEKHA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(n1)Cl
Isomeric Smiles
n1c(C(=O)OC)cccc1Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7691225
LogD (pH = 7.4)
1.7691225
Log P
1.7691225
Molar Refractivity
41.4205
Polarizability
15.863558
Polar Surface Area
39.19
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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