Molecule

ID:57312

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₄
Molecular Mass
269.68098
Exact Mass
269.04548555
Charge
0
InChI
InChI=1S/C12H12ClNO4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)
InChIKey
ZCPWASRXJNDMDW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)OC)Cl
Calculated Properties
JChem
Acid pKa
3.4918349
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8724725
LogD (pH = 7.4)
-2.2507572
Log P
1.1270506
Molar Refractivity
64.2861
Polarizability
25.052565
Polar Surface Area
66.84
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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