Molecule

ID:62489

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H16ClNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKey
WWBJEBQJHYKQHM-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)CCNC(=O)CCl)OC)OC
Calculated Properties
JChem
Acid pKa
12.950377
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4285233
LogD (pH = 7.4)
1.4285222
Log P
1.4285233
Molar Refractivity
66.4098
Polarizability
25.802269
Polar Surface Area
47.56
Rotatable Bonds
6
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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