Molecule

ID:105411

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃K₄N₃O₁₀
Molecular Mass
693.86812
Exact Mass
692.99317067
Charge
0
InChI
InChI=1S/C26H27N3O10.4K/c1-15-3-6-21(19(7-15)28(10-22(30)31)11-23(32)33)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;;;;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);;;;/q;4*+1/p-4
InChIKey
FWWCRXOYXZAGJI-UHFFFAOYSA-J
Canonic Smiles
COc1cc2ccc(nc2c(c1)N(CC(=O)[O-])CC(=O)[O-])COc1ccc(cc1N(CC(=O)[O-])CC(=O)[O-])C.[K+].[K+].[K+].[K+]
Isomeric Smiles
[K+].[K+].[K+].[K+].COc1cc2ccc(COc3ccc(C)cc3N(CC(=O)[O-])CC(=O)[O-])nc2c(c1)N(CC(=O)[O-])CC(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6023214
H Acceptors
13
H Donor
0
LogD (pH = 5.5)
-4.591261
LogD (pH = 7.4)
-10.752974
Log P
1.617797
Molar Refractivity
178.5813
Polarizability
52.095272
Polar Surface Area
198.35
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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