Molecule

ID:113203

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂S₂
Molecular Mass
227.2635
Exact Mass
226.98231842
Charge
0
InChI
InChI=1S/C7H5N3O2S2/c11-5(4-2-1-3-12-4)8-6-9-10-7(13)14-6/h1-3H,(H,10,13)(H,8,9,11)
InChIKey
HGXFKPINWJTKBM-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(s1)NC(=O)c1ccco1
Isomeric Smiles
c1(sc(nn1)S)NC(=O)c1occc1
Calculated Properties
JChem
Acid pKa
5.91768
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2206328
LogD (pH = 7.4)
-0.50869125
Log P
1.3621305
Molar Refractivity
56.27
Polarizability
19.988604
Polar Surface Area
68.02
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
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Molecule Details
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References
Bioactivity
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