Molecule

ID:102593

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₄S
Molecular Mass
284.29168
Exact Mass
284.05792588
Charge
0
InChI
InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1
InChIKey
NKGPJODWTZCHGF-KQYNXXCUSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S
Isomeric Smiles
Sc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
Calculated Properties
JChem
Acid pKa
7.437681
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.1736318
LogD (pH = 7.4)
-1.4367582
Log P
-1.1688308
Molar Refractivity
66.505
Polarizability
26.447287
Polar Surface Area
113.52
Rotatable Bonds
2
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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