Molecule

ID:112641

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₅S
Molecular Mass
315.30572
Exact Mass
315.06373954
Charge
0
InChI
InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)
InChIKey
KZELNMSPWPFAEB-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1c(=S)[nH]c2c1[nH]c(N)nc2=O
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=S)[nH]2
Calculated Properties
JChem
Acid pKa
8.743646
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-2.4904716
LogD (pH = 7.4)
-2.503567
Log P
-2.4854496
Molar Refractivity
82.195
Polarizability
28.307858
Polar Surface Area
152.67
Rotatable Bonds
2
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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