Molecule

ID:14137

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClNO₄
Molecular Mass
311.76072
Exact Mass
311.09243574
Charge
0
InChI
InChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-14(18)8-10(15(19)20)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,18)(H,19,20)
InChIKey
WDSXTGDPLLZJLV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1C)Cl)CC(C1CCCO1)C(=O)O
Isomeric Smiles
C(C1CCCO1)(CC(=O)Nc1c(c(ccc1)Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.133101
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1419998
LogD (pH = 7.4)
-0.5536488
Log P
2.5241911
Molar Refractivity
79.9719
Polarizability
30.449207
Polar Surface Area
75.63
Rotatable Bonds
5
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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