Molecule

ID:3313

General Information
Structure
Molecular Formula
C₁₅H₂₃N₅O₆S
Molecular Mass
401.43802
Exact Mass
401.13690448
Charge
0
InChI
InChI=1S/C15H23N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h10-11H,5-8H2,1-4H3,(H,19,22)/t10-,11-/m0/s1
InChIKey
YMXOXAPKZDWXLY-QWRGUYRKSA-N
Canonic Smiles
COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(c1nc(C)nc(n1)OC)C
Isomeric Smiles
COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
Calculated Properties
JChem
Acid pKa
3.2361956
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
0.28339207
LogD (pH = 7.4)
0.25943485
Log P
1.3239616
Molar Refractivity
95.4405
Polarizability
37.178787
Polar Surface Area
140.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.67
LOG S
-2.87
Solubility (Water)
5.40e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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