Molecule

ID:101101

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₂
Molecular Mass
211.6449
Exact Mass
211.04000625
Charge
0
InChI
InChI=1S/C10H10ClNO2/c1-12-4-5-14-9-6-7(10(11)13)2-3-8(9)12/h2-3,6H,4-5H2,1H3
InChIKey
PXEFRDHZTILJRB-UHFFFAOYSA-N
Canonic Smiles
CN1CCOc2c1ccc(c2)C(=O)Cl
Isomeric Smiles
c12c(cc(C(=O)Cl)cc2)OCCN1C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.943005
LogD (pH = 7.4)
1.943006
Log P
1.943006
Molar Refractivity
56.0955
Polarizability
20.724419
Polar Surface Area
29.54
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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