Molecule

ID:106638

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₆O₁₁
Molecular Mass
634.63492
Exact Mass
634.25985607
Charge
0
InChI
InChI=1S/C28H38N6O11/c1-4-15(2)24(29-16(3)35)27(42)31-19(11-12-22(36)37)28(43)33-13-5-6-21(33)26(41)32-20(14-23(38)39)25(40)30-17-7-9-18(10-8-17)34(44)45/h7-10,15,19-21,24H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,40)(H,31,42)(H,32,41)(H,36,37)(H,38,39)/t15-,19-,20-,21-,24-/m0/s1
InChIKey
YXEIIOVAGGAMCZ-NYMCBPKFSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(=O)O)CCC(=O)O)NC(=O)C)C
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.498307
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-3.6769063
LogD (pH = 7.4)
-6.823064
Log P
-0.38536876
Molar Refractivity
155.5468
Polarizability
59.41278
Polar Surface Area
257.13
Rotatable Bonds
16
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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