Molecule

ID:39284

General Information
Structure
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c27-24(28)14-6-8-17-7-5-9-18(15-17)26-25(29)30-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-5,7,9-13,15,23H,6,8,14,16H2,(H,26,29)(H,27,28)
InChIKey
YERMDNRHJNZMJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1cccc(c1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(cc(c1)CCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.084917
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1148787
LogD (pH = 7.4)
2.4346635
Log P
5.5430236
Molar Refractivity
116.0666
Polarizability
45.428802
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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