Molecule

ID:31540

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H12ClNO2/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5H,1-3,6,12H2
InChIKey
KEKKRAXNERZNDG-UHFFFAOYSA-N
Canonic Smiles
NCc1cc2OCCCOc2c(c1)Cl
Isomeric Smiles
c12c(cc(cc1Cl)CN)OCCCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6903524
LogD (pH = 7.4)
-0.6105018
Log P
1.2761512
Molar Refractivity
55.159
Polarizability
21.747616
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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