Molecule

ID:1580

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄N₂O₅
Molecular Mass
408.44706
Exact Mass
408.16852188
Charge
0
InChI
InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1
InChIKey
NOXVWFAAXREWMI-GURWAVDKSA-N
Canonic Smiles
O=CC(=O)/C=C/[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
Isomeric Smiles
O=C(OCc1ccccc1)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)/C=C/C(=O)C=O
Calculated Properties
JChem
Acid pKa
13.429878
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.6502187
LogD (pH = 7.4)
3.6502185
Log P
3.6502187
Molar Refractivity
112.8197
Polarizability
43.199146
Polar Surface Area
101.57
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.49
LOG S
-5.38
Solubility (Water)
1.70e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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