Molecule

ID:6214

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₅OS
Molecular Mass
293.38786
Exact Mass
293.13103125
Charge
0
InChI
InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
InChIKey
NTHMDFGHOCNNOE-ZJUUUORDSA-N
Canonic Smiles
CSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N
Isomeric Smiles
c1nc(c2c(c(CN3C[C@H](CSC)[C@H](C3)O)c[nH]2)n1)N
Calculated Properties
JChem
Acid pKa
13.468166
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.6344416
LogD (pH = 7.4)
-0.8867275
Log P
0.44147867
Molar Refractivity
82.5162
Polarizability
32.25976
Polar Surface Area
91.06
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.07
LOG S
-2.47
Solubility (Water)
9.96e-01 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