Molecule

ID:38776

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₄
Molecular Mass
271.69686
Exact Mass
271.06113561
Charge
0
InChI
InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
PJFHAVFRBIRVQD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)ccc1C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1NC(=O)OC(C)(C)C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2026672
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.87104726
LogD (pH = 7.4)
-0.29913965
Log P
3.1458344
Molar Refractivity
68.4112
Polarizability
25.734444
Polar Surface Area
75.63
Rotatable Bonds
4
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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