Molecule
ID:12640
General Information
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)
InChIKey
VYJSGJXWKSDUSG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc2c(c1)sc(n2)N
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)OCC)cc2)N
Calculated Properties
JChem
Acid pKa
16.198933
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.316845
LogD (pH = 7.4)
2.3289244
Log P
2.3290808
Molar Refractivity
58.0763
Polarizability
23.024857
Polar Surface Area
65.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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