Molecule

ID:106643

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₆O₁₃
Molecular Mass
666.63372
Exact Mass
666.24968531
Charge
0
InChI
InChI=1S/C28H38N6O13/c1-14(2)12-20(29-15(3)35)28(45)32-18(8-10-22(36)37)25(42)31-19(9-11-23(38)39)26(43)33-21(13-24(40)41)27(44)30-16-4-6-17(7-5-16)34(46)47/h4-7,14,18-21H,8-13H2,1-3H3,(H,29,35)(H,30,44)(H,31,42)(H,32,45)(H,33,43)(H,36,37)(H,38,39)(H,40,41)/t18-,19-,20-,21-/m0/s1
InChIKey
JQHHXVRISZLHFQ-TUFLPTIASA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CCC(=O)O
Isomeric Smiles
CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2415442
H Acceptors
13
H Donor
8
LogD (pH = 5.5)
-6.2140036
LogD (pH = 7.4)
-10.834873
Log P
-1.0891387
Molar Refractivity
158.7251
Polarizability
60.797123
Polar Surface Area
303.22
Rotatable Bonds
20
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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