Molecule

ID:130858

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₉KN₃O₁₁
Molecular Mass
598.62026
Exact Mass
598.14391544
Charge
0
InChI
InChI=1S/C26H27N3O10.K.H2O/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);;1H2
InChIKey
CKEUHPOVDSFCQX-UHFFFAOYSA-N
Canonic Smiles
COc1cc2ccc(nc2c(c1)N(CC(=O)O)CC(=O)O)COc1ccc(cc1N(CC(=O)O)CC(=O)O)C.O.[K]
Isomeric Smiles
Cc1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCc1ccc2cc(cc(c2n1)N(CC(=O)O)CC(=O)O)OC.O.[K]
Calculated Properties
JChem
Acid pKa
2.6023214
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
-4.591261
LogD (pH = 7.4)
-10.752974
Log P
1.617797
Molar Refractivity
135.2329
Polarizability
52.550575
Polar Surface Area
187.03
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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