Molecule

ID:133754

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉N₃O₇
Molecular Mass
459.49226
Exact Mass
459.20055028
Charge
0
InChI
InChI=1S/C23H29N3O7/c1-5-12(2)21(26-18(27)8-9-19(28)29)23(32)24-14(4)22(31)25-15-6-7-16-13(3)10-20(30)33-17(16)11-15/h6-7,10-12,14,21H,5,8-9H2,1-4H3,(H,24,32)(H,25,31)(H,26,27)(H,28,29)
InChIKey
JHJBNOSZSJDELK-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C)NC(=O)CCC(=O)O)C
Isomeric Smiles
CCC(C)C(C(=O)NC(C)C(=O)Nc1ccc2c(cc(=O)oc2c1)C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3265247
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.20459314
LogD (pH = 7.4)
-1.5391825
Log P
1.4043533
Molar Refractivity
119.7783
Polarizability
45.71738
Polar Surface Area
150.9
Rotatable Bonds
10
Lipinski's Rule of Five
true
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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