Molecule

ID:3518

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₃S
Molecular Mass
296.34544
Exact Mass
296.09431139
Charge
0
InChI
InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8-,10-,11-/m0/s1
InChIKey
CEGIKIXYDFDYDN-SEZOGAINSA-N
Canonic Smiles
CSC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1c[nH]c2c1nc[nH]c2=O
Isomeric Smiles
CSC[C@@H]1N[C@H]([C@H](O)[C@H]1O)c1c[nH]c2c(=O)[nH]cnc12
Calculated Properties
JChem
Acid pKa
10.037429
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-4.036745
LogD (pH = 7.4)
-2.3612478
Log P
-1.3891912
Molar Refractivity
77.206
Polarizability
28.924774
Polar Surface Area
109.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.48
LOG S
-2.08
Solubility (Water)
2.76e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation