Molecule

ID:2642

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₃S
Molecular Mass
296.34544
Exact Mass
296.09431139
Charge
0
InChI
InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
InChIKey
WBPLMFVTQMIPLW-MFYTUXHUSA-N
Canonic Smiles
CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N
Isomeric Smiles
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Calculated Properties
JChem
Acid pKa
12.473557
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3197553
LogD (pH = 7.4)
-0.004181272
Log P
0.20401108
Molar Refractivity
76.2052
Polarizability
29.58633
Polar Surface Area
106.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.04
LOG S
-1.81
Solubility (Water)
4.64e+00 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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