Molecule

ID:38511

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₃NO₄
Molecular Mass
449.49722
Exact Mass
449.16270822
Charge
0
InChI
InChI=1S/C29H23NO4/c31-27(32)29(15-19-9-5-7-18-8-6-10-20(16-29)26(18)19)30-28(33)34-17-25-23-13-3-1-11-21(23)22-12-2-4-14-24(22)25/h1-14,25H,15-17H2,(H,30,33)(H,31,32)
InChIKey
DULCMLWSGUHZIS-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(Cc2cccc3c2c(C1)ccc3)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c12c3c(ccc1)CC(Cc3ccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8628922
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.165486
LogD (pH = 7.4)
2.5745995
Log P
5.806967
Molar Refractivity
128.9206
Polarizability
52.257523
Polar Surface Area
75.63
Rotatable Bonds
5
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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