Molecule

ID:135856

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₁NO₅
Molecular Mass
404.4206489
Exact Mass
404.13900767
Charge
0
InChI
InChI=1S/C24H21NO5/c26-16-11-9-15(10-12-16)13-22(23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1/i25+1
InChIKey
SWZCTMTWRHEBIN-LJSUXKQBSA-N
Canonic Smiles
O=C([15NH][C@H](C(=O)O)Cc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c1ccccc1C2COC(=O)[15NH][C@@H](Cc1ccc(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6537223
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.5545297
LogD (pH = 7.4)
1.0711693
Log P
4.398078
Molar Refractivity
111.177
Polarizability
44.192337
Polar Surface Area
95.86
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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