Molecule

ID:12824

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-4-3-5(2)12-9-6(4)7(11)8(15-9)10(13)14/h3H,11H2,1-2H3,(H,13,14)
InChIKey
DHDJIMYHPMEMTR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)sc(c2N)C(=O)O
Isomeric Smiles
c12c(c(cc(n1)C)C)c(c(s2)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.100103
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8398182
LogD (pH = 7.4)
-0.8448669
Log P
2.2549481
Molar Refractivity
58.5672
Polarizability
21.971706
Polar Surface Area
76.21
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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