Molecule
ID:121167
General Information
Molecular Formula
C₁₂H₁₁N₃O₃S
Molecular Mass
277.29904
Exact Mass
277.05211223
Charge
0
InChI
InChI=1S/C12H11N3O3S/c16-10(3-4-11(17)18)15-12-14-9(7-19-12)8-2-1-5-13-6-8/h1-2,5-7H,3-4H2,(H,17,18)(H,14,15,16)
InChIKey
NCDBQLIHGWRNBV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)c1cccnc1)CCC(=O)O
Isomeric Smiles
c1(nc(cs1)c1cnccc1)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8350263
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.23462394
LogD (pH = 7.4)
-1.9028194
Log P
0.602071
Molar Refractivity
69.1033
Polarizability
27.292212
Polar Surface Area
92.18
Rotatable Bonds
5
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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