Molecule
ID:121166
General Information
Molecular Formula
C₁₂H₁₁N₃O₃S
Molecular Mass
277.29904
Exact Mass
277.05211223
Charge
0
InChI
InChI=1S/C12H11N3O3S/c16-10(4-5-11(17)18)15-12-14-9(7-19-12)8-3-1-2-6-13-8/h1-3,6-7H,4-5H2,(H,17,18)(H,14,15,16)
InChIKey
TZVLHMYGMMUDQT-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)c1ccccn1)CCC(=O)O
Isomeric Smiles
n1c(NC(=O)CCC(=O)O)scc1c1ncccc1
Calculated Properties
JChem
Acid pKa
4.0186934
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.08767366
LogD (pH = 7.4)
-1.5688449
Log P
1.5801153
Molar Refractivity
68.7313
Polarizability
27.29983
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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