Molecule

ID:101232

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;/h1-3,8H,4-7,9H2,(H,14,15);1H
InChIKey
UOMMCPQFAXOMMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)CN1CCOCC1.Cl
Isomeric Smiles
C(=O)(c1cc(CN2CCOCC2)ccc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.4875665
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1009834
LogD (pH = 7.4)
-1.6759806
Log P
-1.0947114
Molar Refractivity
60.9314
Polarizability
23.353725
Polar Surface Area
49.77
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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