Molecule

ID:133656

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₈N₆O₉
Molecular Mass
590.62542
Exact Mass
590.27002683
Charge
0
InChI
InChI=1S/C27H38N6O9/c1-15(2)14-20(25(38)30-18-7-9-19(10-8-18)33(41)42)31-26(39)21-6-5-13-32(21)27(40)17(4)29-24(37)16(3)28-22(34)11-12-23(35)36/h7-10,15-17,20-21H,5-6,11-14H2,1-4H3,(H,28,34)(H,29,37)(H,30,38)(H,31,39)(H,35,36)
InChIKey
PTHRPHGMGFMCSS-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)C
Isomeric Smiles
CC(C)CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0904903
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.0663191
LogD (pH = 7.4)
-2.7484097
Log P
0.35650286
Molar Refractivity
149.6913
Polarizability
56.93014
Polar Surface Area
219.83
Rotatable Bonds
14
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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