Molecule

ID:39283

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c27-24(28)15-7-9-17-8-1-6-14-23(17)26-25(29)30-16-22-20-12-4-2-10-18(20)19-11-3-5-13-21(19)22/h1-6,8,10-14,22H,7,9,15-16H2,(H,26,29)(H,27,28)
InChIKey
NHWVYKYXTLWCJF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccccc1NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(c(c1)CCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.0390267
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.070973
LogD (pH = 7.4)
2.4067633
Log P
5.5430236
Molar Refractivity
116.0666
Polarizability
45.42896
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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