Molecule

ID:92997

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3
InChIKey
TWXMQDRFBLSXFN-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)cc[n+](c1C)[O-]
Isomeric Smiles
[n+]1(c(c(c(cc1)Cl)OC)C)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.12488669
LogD (pH = 7.4)
0.12489767
Log P
0.1248978
Molar Refractivity
43.3224
Polarizability
16.151157
Polar Surface Area
36.17
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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