Molecule
ID:122651
General Information
Molecular Formula
C₁₄H₁₃NO₂S
Molecular Mass
259.32352
Exact Mass
259.06669966
Charge
0
InChI
InChI=1S/C14H13NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)/t12-,13?/m0/s1
InChIKey
WSGHWUWDWJRTFR-UEWDXFNNSA-N
Canonic Smiles
OC(=O)[C@@H]1CSC(N1)c1cccc2c1cccc2
Isomeric Smiles
N1C(SC[C@H]1C(=O)O)c1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
3.2107368
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.46900582
LogD (pH = 7.4)
0.037220493
Log P
0.472108
Molar Refractivity
71.7216
Polarizability
29.583725
Polar Surface Area
49.33
Rotatable Bonds
2
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
No Data Available
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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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