Molecule

ID:115722

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃S
Molecular Mass
277.29904
Exact Mass
277.05211223
Charge
0
InChI
InChI=1S/C12H11N3O3S/c1-7-9(10(16)17)19-12(13-7)15-11(18)14-8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)(H2,13,14,15,18)
InChIKey
YQYIFXWJCXOCGM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nc(c(s1)C(=O)O)C)Nc1ccccc1
Isomeric Smiles
c1(sc(nc1C)NC(=O)Nc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.053952
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.03008774
LogD (pH = 7.4)
-1.0853933
Log P
2.3830905
Molar Refractivity
72.3663
Polarizability
26.09448
Polar Surface Area
91.32
Rotatable Bonds
3
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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