Molecule

ID:35805

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₄
Molecular Mass
311.33188
Exact Mass
311.11575803
Charge
0
InChI
InChI=1S/C18H17NO4/c1-19-16(11-7-9-12(23-2)10-8-11)15(18(21)22)13-5-3-4-6-14(13)17(19)20/h3-10,15-16H,1-2H3,(H,21,22)
InChIKey
BXYDRXXLNSREMP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1C(C(=O)O)c2ccccc2C(=O)N1C
Isomeric Smiles
N1(C(=O)c2c(C(C1c1ccc(cc1)OC)C(=O)O)cccc2)C
Calculated Properties
JChem
Acid pKa
3.8781059
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6895329
LogD (pH = 7.4)
-0.90842235
Log P
2.3163476
Molar Refractivity
85.0713
Polarizability
32.42553
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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