Molecule

ID:113652

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,10H2,(H2,11,12)
InChIKey
VCALEXDZEAGCPD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(N)cc1)N
Calculated Properties
JChem
Acid pKa
16.716654
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6719142
LogD (pH = 7.4)
1.69126
Log P
1.6915123
Molar Refractivity
54.9047
Polarizability
21.314665
Polar Surface Area
64.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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