Molecule

ID:80458

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₄
Molecular Mass
271.69686
Exact Mass
271.06113561
Charge
0
InChI
InChI=1S/C12H14ClNO4/c1-17-11(15)9-3-5-10(6-4-9)14-12(16)18-8-2-7-13/h3-6H,2,7-8H2,1H3,(H,14,16)
InChIKey
XHABXBRSHRJTBJ-UHFFFAOYSA-N
Canonic Smiles
ClCCCOC(=O)Nc1ccc(cc1)C(=O)OC
Isomeric Smiles
O=C(c1ccc(cc1)NC(=O)OCCCCl)OC
Calculated Properties
JChem
Acid pKa
12.653504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.558174
LogD (pH = 7.4)
2.5581715
Log P
2.558174
Molar Refractivity
68.7786
Polarizability
25.918678
Polar Surface Area
64.63
Rotatable Bonds
7
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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