Molecule

ID:18178

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S
Molecular Mass
210.20984
Exact Mass
210.00991306
Charge
0
InChI
InChI=1S/C8H6N2O3S/c1-4-3-10-6(11)5(7(12)13)2-9-8(10)14-4/h2-3H,1H3,(H,12,13)
InChIKey
UPPPMRSHTNROCH-UHFFFAOYSA-N
Canonic Smiles
Cc1cn2c(s1)ncc(c2=O)C(=O)O
Isomeric Smiles
n12c(ncc(c1=O)C(=O)O)sc(c2)C
Calculated Properties
JChem
Acid pKa
3.5306275
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2089764
LogD (pH = 7.4)
-2.612776
Log P
0.75323457
Molar Refractivity
51.6153
Polarizability
19.181044
Polar Surface Area
69.97
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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