Molecule

ID:16643

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-7-2-4-8(5-3-7)13-6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
InChIKey
IZDXNGYZLGKZJX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)OCc1n[nH]c(=S)o1
Isomeric Smiles
c1(OCc2oc(=S)[nH]n2)ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.478032
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6893723
LogD (pH = 7.4)
2.0472355
Log P
2.7276301
Molar Refractivity
60.21
Polarizability
23.578056
Polar Surface Area
42.85
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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