Molecule

ID:79327

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,1-2H3,(H2,13,14)
InChIKey
CTMBNQYIRZBVQD-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc(c1Cl)/C=C/C(=O)N
Isomeric Smiles
O=C(/C=C/c1c(c(c(cc1)OC)OC)Cl)N
Calculated Properties
JChem
Acid pKa
14.920801
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.617837
LogD (pH = 7.4)
1.6178457
Log P
1.6178458
Molar Refractivity
62.6133
Polarizability
23.86492
Polar Surface Area
61.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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