Molecule

ID:117910

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₃
Molecular Mass
253.68158
Exact Mass
253.05057093
Charge
0
InChI
InChI=1S/C12H12ClNO3/c1-15-10-4-3-8(5-12(10)16-2)11-6-9(7-13)14-17-11/h3-6H,7H2,1-2H3
InChIKey
COCKUCDQSYROPY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1onc(c1)CCl
Isomeric Smiles
c1(cc(no1)CCl)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2583885
LogD (pH = 7.4)
2.2583892
Log P
2.2583892
Molar Refractivity
64.7848
Polarizability
25.968794
Polar Surface Area
44.49
Rotatable Bonds
4
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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