Molecule

ID:131170

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₆O₅S
Molecular Mass
398.43738
Exact Mass
398.13723883
Charge
0
InChI
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)
InChIKey
MEFKEPWMEQBLKI-UHFFFAOYSA-N
Canonic Smiles
C[S+](CC1OC(C(C1O)O)n1cnc2c1ncnc2N)CCC(C(=O)[O-])N
Isomeric Smiles
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O
Calculated Properties
JChem
Acid pKa
1.7050833
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-5.2821803
LogD (pH = 7.4)
-5.3258553
Log P
-5.3224516
Molar Refractivity
107.072
Polarizability
38.454018
Polar Surface Area
185.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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