Molecule

ID:28164

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-15-10-11-7-4-2-3-5-8(7)12(10)6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey
IAPZRVTXNHWWTA-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)SC
Calculated Properties
JChem
Acid pKa
3.6269832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6865409
LogD (pH = 7.4)
-0.9204848
Log P
1.6112034
Molar Refractivity
58.182
Polarizability
23.740763
Polar Surface Area
55.12
Rotatable Bonds
3
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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