Molecule

ID:12486

General Information
Structure
Molecular Formula
C₇H₇N₃S
Molecular Mass
165.21558
Exact Mass
165.03606824
Charge
0
InChI
InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
InChIKey
HYBCFWFWKXJYFT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)sc(n2)N
Isomeric Smiles
c1(cc2c(cc1)nc(s2)N)N
Calculated Properties
JChem
Acid pKa
16.648493
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.98064226
LogD (pH = 7.4)
1.1374153
Log P
1.1398698
Molar Refractivity
46.0028
Polarizability
17.868423
Polar Surface Area
64.93
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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