Molecule

ID:34114

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂S
Molecular Mass
221.23578
Exact Mass
221.02589748
Charge
0
InChI
InChI=1S/C9H7N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
InChIKey
JWOZQWKZSCWSJU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1c1n[nH]c(=S)[nH]1
Isomeric Smiles
c1(ccccc1c1[nH]c(=S)[nH]n1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.262508
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.37864977
LogD (pH = 7.4)
-1.7275764
Log P
1.8417685
Molar Refractivity
59.0832
Polarizability
22.057333
Polar Surface Area
73.72
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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