Molecule

ID:76797

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₈O₃S
Molecular Mass
336.32978
Exact Mass
336.07530728
Charge
0
InChI
InChI=1S/C11H12N8O3S/c1-18-4-3-13-11(18)23-5-6-7(10(20)21-2)14-17-19(6)9-8(12)15-22-16-9/h3-4H,5H2,1-2H3,(H2,12,15)
InChIKey
FYSOPNYRUHDTNB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nnn(c1CSc1nccn1C)c1nonc1N
Isomeric Smiles
n1(c2nonc2N)c(c(C(=O)OC)nn1)CSc1nccn1C
Calculated Properties
JChem
Acid pKa
12.604867
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.45308337
LogD (pH = 7.4)
0.6161653
Log P
0.61881214
Molar Refractivity
84.905
Polarizability
29.902836
Polar Surface Area
139.77
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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