Molecule

ID:52946

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4,10H2
InChIKey
NYLLTMJTQBUNLZ-UHFFFAOYSA-N
Canonic Smiles
NCc1cc2OCOc2cc1Cl
Isomeric Smiles
c1(cc2c(cc1Cl)OCO2)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6043401
LogD (pH = 7.4)
-0.36957666
Log P
1.3262924
Molar Refractivity
45.1031
Polarizability
18.059351
Polar Surface Area
44.48
Rotatable Bonds
1
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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