Molecule

ID:132648

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₉N₅O₇
Molecular Mass
569.64926
Exact Mass
569.28494861
Charge
0
InChI
InChI=1S/C29H39N5O7/c1-6-7-13-23(26(36)31-21-14-16-22(17-15-21)34(39)40)32-25(35)19(2)30-27(37)24(18-20-11-9-8-10-12-20)33-28(38)41-29(3,4)5/h8-12,14-17,19,23-24H,6-7,13,18H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,33,38)
InChIKey
HNSVYXUELBPFEO-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C
Isomeric Smiles
CCCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.707367
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
4.28262
LogD (pH = 7.4)
4.2826014
Log P
4.2826204
Molar Refractivity
153.9121
Polarizability
58.669796
Polar Surface Area
171.45
Rotatable Bonds
15
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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