Molecule

ID:72302

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c1-14(2)11(13(17)18)16-12(19-14)9-4-3-5-10-8(9)6-7-15-10/h3-7,11-12,15-16H,1-2H3,(H,17,18)
InChIKey
HXLWQMPGAYSWGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC(SC1(C)C)c1cccc2c1cc[nH]2
Isomeric Smiles
c1ccc(c2c1[nH]cc2)C1NC(C(S1)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2622604
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.165269
LogD (pH = 7.4)
-0.1383941
Log P
0.16479908
Molar Refractivity
75.3593
Polarizability
30.955593
Polar Surface Area
65.12
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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