Molecule

ID:33580

General Information
Structure
Molecular Formula
C₈H₅N₃O₂S
Molecular Mass
207.2092
Exact Mass
207.01024742
Charge
0
InChI
InChI=1S/C8H5N3O2S/c12-8(13)6-4-14-7(11-6)5-3-9-1-2-10-5/h1-4H,(H,12,13)
InChIKey
FVGINDDZLLHQKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)c1cnccn1
Isomeric Smiles
c1(nc(sc1)c1nccnc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.16817
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6565255
LogD (pH = 7.4)
-2.800152
Log P
0.65074754
Molar Refractivity
58.5664
Polarizability
19.051405
Polar Surface Area
75.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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