Molecule

ID:35233

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄OS
Molecular Mass
196.22962
Exact Mass
196.0418819
Charge
0
InChI
InChI=1S/C7H8N4OS/c1-5-2-3-11(10-5)4-6-8-9-7(13)12-6/h2-3H,4H2,1H3,(H,9,13)
InChIKey
SAAOPXZRPWGIDA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn(n1)Cc1nnc(o1)S
Isomeric Smiles
c1(oc(nn1)S)Cn1nc(cc1)C
Calculated Properties
JChem
Acid pKa
6.626864
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.05805295
LogD (pH = 7.4)
-0.6646734
Log P
0.08901252
Molar Refractivity
61.9012
Polarizability
18.522963
Polar Surface Area
56.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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