Molecule

ID:52086

General Information
Structure
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKey
LFMJROANUIRGBS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)NC(=S)N
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
9.520176
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.623337
LogD (pH = 7.4)
1.6202599
Log P
1.6233764
Molar Refractivity
53.3102
Polarizability
19.705797
Polar Surface Area
61.84
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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