Molecule

ID:52143

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃OS
Molecular Mass
197.25744
Exact Mass
197.06228299
Charge
0
InChI
InChI=1S/C8H11N3OS/c1-12-7-5-3-2-4-6(7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13)
InChIKey
ZZRBYYMDUDFTNR-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccccc1OC
Isomeric Smiles
NNC(=S)Nc1c(cccc1)OC
Calculated Properties
JChem
Acid pKa
11.027027
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.3068087
LogD (pH = 7.4)
1.3129557
Log P
1.3131332
Molar Refractivity
58.5359
Polarizability
21.820417
Polar Surface Area
59.31
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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