Molecule

ID:106634

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₁N₇O₁₂
Molecular Mass
679.67554
Exact Mass
679.28131979
Charge
0
InChI
InChI=1S/C29H41N7O12/c1-13(2)23(31-16(6)37)29(46)34-20(12-22(40)41)27(44)35-24(14(3)4)28(45)30-15(5)25(42)33-19(11-21(38)39)26(43)32-17-7-9-18(10-8-17)36(47)48/h7-10,13-15,19-20,23-24H,11-12H2,1-6H3,(H,30,45)(H,31,37)(H,32,43)(H,33,42)(H,34,46)(H,35,44)(H,38,39)(H,40,41)/t15-,19-,20-,23-,24-/m0/s1
InChIKey
SIOKOOKURWWOID-PZQVQNRFSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O)C
Isomeric Smiles
CC(C)[C@H](NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.491639
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-4.205281
LogD (pH = 7.4)
-7.368206
Log P
-1.040288
Molar Refractivity
164.7947
Polarizability
63.25342
Polar Surface Area
295.02
Rotatable Bonds
18
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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