Molecule

ID:44075

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)11-6-9-5-10(14)4-3-8(9)7-13-11;/h3-5,11,13-14H,2,6-7H2,1H3;1H
InChIKey
CLCLUOFAUVWDIB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1Cc2cc(O)ccc2CN1.Cl
Isomeric Smiles
N1C(C(=O)OCC)Cc2c(C1)ccc(c2)O.Cl
Calculated Properties
JChem
Acid pKa
9.430088
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.175462
LogD (pH = 7.4)
1.4357721
Log P
1.4605595
Molar Refractivity
59.9441
Polarizability
23.543066
Polar Surface Area
58.56
Rotatable Bonds
3
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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