Molecule

ID:106571

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₀N₄O₇
Molecular Mass
534.5604
Exact Mass
534.21144932
Charge
0
InChI
InChI=1S/C28H30N4O7/c1-39-23-15-20(14-19-9-5-6-10-21(19)23)31-28(38)22(13-18-7-3-2-4-8-18)32-26(35)17-30-25(34)16-29-24(33)11-12-27(36)37/h2-10,14-15,22H,11-13,16-17H2,1H3,(H,29,33)(H,30,34)(H,31,38)(H,32,35)(H,36,37)/t22-/m0/s1
InChIKey
JXUACPKKSRBZPY-QFIPXVFZSA-N
Canonic Smiles
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCC(=O)O)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCC(=O)O)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
4.125661
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-0.61241156
LogD (pH = 7.4)
-2.3057787
Log P
0.7768653
Molar Refractivity
142.2511
Polarizability
55.5646
Polar Surface Area
162.93
Rotatable Bonds
13
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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