Molecule

ID:39285

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c27-24(28)11-5-6-17-12-14-18(15-13-17)26-25(29)30-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-4,7-10,12-15,23H,5-6,11,16H2,(H,26,29)(H,27,28)
InChIKey
WDPZRHXDZBKJQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4211636
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.4309344
LogD (pH = 7.4)
2.671425
Log P
5.5430236
Molar Refractivity
116.0666
Polarizability
45.428772
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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