Molecule

ID:135896

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₉NO₅
Molecular Mass
469.46086244
Exact Mass
469.23180147
Charge
0
InChI
InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1/i12+1,13+1,14+1,15+1,16+1,18+1,19+1,25+1,26+1,29+1
InChIKey
JAUKCFULLJFBFN-QYGFZDEWSA-N
Canonic Smiles
O=C([15NH][13C@H]([13C](=O)O)[13CH2][13c]1[13cH][13cH][13c]([13cH][13cH]1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CC(C)(C)O[13c]1[13cH][13cH][13c]([13cH][13cH]1)[13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.5051215
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.6111815
LogD (pH = 7.4)
2.2240822
Log P
5.597932
Molar Refractivity
129.4649
Polarizability
51.636787
Polar Surface Area
84.86
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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