Molecule

ID:13921

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClNO₄
Molecular Mass
347.79282
Exact Mass
347.09243574
Charge
0
InChI
InChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-18(23)13(11-17(21)22)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKey
OKUYZTFCXVVBKQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)C(Cc1ccc(cc1)Cl)CC(=O)O
Isomeric Smiles
C(Cc1ccc(cc1)Cl)(C(=O)Nc1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.020918
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1141417
LogD (pH = 7.4)
0.45660198
Log P
3.6035511
Molar Refractivity
92.3528
Polarizability
35.250713
Polar Surface Area
75.63
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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