Molecule

ID:27375

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃S
Molecular Mass
167.23146
Exact Mass
167.0517183
Charge
0
InChI
InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChIKey
KKIGUVBJOHCXSP-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccccc1
Isomeric Smiles
C(=S)(Nc1ccccc1)NN
Calculated Properties
JChem
Acid pKa
9.553384
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.4644407
LogD (pH = 7.4)
1.4678361
Log P
1.4708046
Molar Refractivity
52.0727
Polarizability
19.317537
Polar Surface Area
50.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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