Molecule

ID:14019

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₂S
Molecular Mass
180.18386
Exact Mass
179.99934838
Charge
0
InChI
InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChIKey
YHMXJZVGBCACMT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nsn2
Isomeric Smiles
c12c(ccc(c1)C(=O)O)nsn2
Calculated Properties
JChem
Acid pKa
3.60525
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11583833
LogD (pH = 7.4)
-1.5667436
Log P
1.7744578
Molar Refractivity
43.7966
Polarizability
17.165947
Polar Surface Area
63.08
Rotatable Bonds
1
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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