Molecule

ID:54442

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-5-3-6-7(9-4-5)11-2-1-10-6/h3-4H,1-2H2
InChIKey
OBBRXSOOGSZXCS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2OCCOc2nc1
Isomeric Smiles
c1(cnc2c(c1)OCCO2)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4672006
LogD (pH = 7.4)
1.467208
Log P
1.4672081
Molar Refractivity
39.9768
Polarizability
15.708277
Polar Surface Area
31.35
Rotatable Bonds
0
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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