Molecule

ID:73243

General Information
Structure
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Molecular Formula
C₁₂H₁₅N₃O₃S
Molecular Mass
281.3308
Exact Mass
281.08341236
Charge
0
InChI
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey
VXTGHWHFYNYFFV-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)c1ccc2c(c1)[nH]c(n2)NC(=O)OC
Isomeric Smiles
c1(ccc2c(c1)[nH]c(n2)NC(=O)OC)S(=O)CCC
Calculated Properties
JChem
LogD (pH = 7.4)
1.56
LogD (pH = 5.5)
1.56
Log P
1.57
Rotatable Bonds
5
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.26
Polar Surface Area
84.08
Polarizability
29.59
Molar Refractivity
74.53
LOG S
-3.39
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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