Molecule

ID:30587

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂S
Molecular Mass
220.24772
Exact Mass
220.03064851
Charge
0
InChI
InChI=1S/C10H8N2O2S/c11-10-12-8(5-15-10)6-1-3-7(4-2-6)9(13)14/h1-5H,(H2,11,12)(H,13,14)
InChIKey
DGZPYJBDYGAEBE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(C(=O)O)cc1)N
Calculated Properties
JChem
Acid pKa
3.6349492
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.57333714
LogD (pH = 7.4)
-1.0257443
Log P
1.4974569
Molar Refractivity
57.4605
Polarizability
22.513184
Polar Surface Area
76.21
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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