Molecule

ID:26925

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₃
Molecular Mass
229.66018
Exact Mass
229.05057093
Charge
0
InChI
InChI=1S/C10H12ClNO3/c1-14-7-3-4-9(15-2)8(5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey
BDDQUHPZDJEQRL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)CCl)OC
Isomeric Smiles
c1(NC(=O)CCl)cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
11.772162
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4329573
LogD (pH = 7.4)
1.43294
Log P
1.4329574
Molar Refractivity
58.6006
Polarizability
22.134068
Polar Surface Area
47.56
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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