Molecule

ID:52521

General Information
Structure
Molecular Formula
C₇H₇N₃O₂S
Molecular Mass
197.21438
Exact Mass
197.02589748
Charge
0
InChI
InChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)
InChIKey
BLYAANPIHFKKMQ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.390578
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7072114
LogD (pH = 7.4)
1.70307
Log P
1.7072644
Molar Refractivity
53.9091
Polarizability
19.746634
Polar Surface Area
81.19
Rotatable Bonds
2
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
Molecule Details
References
Bioactivity
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