Molecule

ID:130877

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₂K₅N₃O₁₄
Molecular Mass
831.98818
Exact Mass
830.9287108
Charge
0
InChI
InChI=1S/C29H27N3O14.5K/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40;;;;;/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;/q;5*+1/p-5
InChIKey
HQKWBBCTCLUGSX-UHFFFAOYSA-I
Canonic Smiles
[O-]C(=O)CN(c1cc2oc(cc2cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
Isomeric Smiles
Cc1ccc(c(c1)OCCOc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
Calculated Properties
JChem
Acid pKa
2.813001
H Acceptors
15
H Donor
0
LogD (pH = 5.5)
-6.8654613
LogD (pH = 7.4)
-14.359749
Log P
1.7244366
Molar Refractivity
217.159
Polarizability
58.575737
Polar Surface Area
264.76
Rotatable Bonds
17
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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