Molecule

ID:17099

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₃
Molecular Mass
255.69746
Exact Mass
255.06622099
Charge
0
InChI
InChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)
InChIKey
JPMCHPNNLFZQMS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)Cl)N1CCOCC1
Isomeric Smiles
C(c1ccc(cc1)Cl)(N1CCOCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7291133
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.19046669
LogD (pH = 7.4)
-1.259498
Log P
0.6970116
Molar Refractivity
64.3099
Polarizability
25.286236
Polar Surface Area
49.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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