Molecule

ID:17311

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H13ClN2O3/c1-7(15)13-9-4-3-8(17-2)5-10(9)14-11(16)6-12/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
InChIKey
TWHJYPUDXLVXPB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(OC)ccc1NC(=O)C
Isomeric Smiles
c1(c(ccc(c1)OC)NC(=O)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.12467
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.828339
LogD (pH = 7.4)
0.8283313
Log P
0.8283391
Molar Refractivity
67.0004
Polarizability
24.516573
Polar Surface Area
67.43
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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