Molecule

ID:106574

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂N₄O₇
Molecular Mass
500.54418
Exact Mass
500.22709938
Charge
0
InChI
InChI=1S/C25H32N4O7/c1-14(26-21(30)10-7-11-22(31)32)23(33)27-15(2)24(34)28-16(3)25(35)29-18-12-17-8-5-6-9-19(17)20(13-18)36-4/h5-6,8-9,12-16H,7,10-11H2,1-4H3,(H,26,30)(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t14-,15-,16-/m0/s1
InChIKey
JVKKIMYBLODMLM-JYJNAYRXSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C)C)C)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)O)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
4.179396
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-0.63557035
LogD (pH = 7.4)
-2.344747
Log P
0.7026361
Molar Refractivity
131.2209
Polarizability
51.518803
Polar Surface Area
162.93
Rotatable Bonds
12
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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