Molecule

ID:38644

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₃NO₄
Molecular Mass
437.48652
Exact Mass
437.16270822
Charge
0
InChI
InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1
InChIKey
ORWNVJDLEMVDLV-AREMUKBSSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1cccc2c1cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(ccc2)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9690938
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.151944
LogD (pH = 7.4)
2.5145924
Log P
5.69112
Molar Refractivity
125.6463
Polarizability
51.153214
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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