Molecule

ID:38796

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)14-7-4-5-8(10(15)16)9(13)6-7/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
HDYBNYDKCZJPPX-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc(c(c1)Cl)C(=O)O
Isomeric Smiles
c1cc(c(cc1NC(=O)OC(C)(C)C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1184866
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7923625
LogD (pH = 7.4)
-0.31288305
Log P
3.1458344
Molar Refractivity
68.4112
Polarizability
25.746899
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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