Molecule
ID:124174
General Information
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c12-9-2-1-3-10(6-9)13-11(14)8-4-5-17(15,16)7-8/h1-3,6,8H,4-5,7,12H2,(H,13,14)
InChIKey
CTUKFPZCKPIVAK-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCS(=O)(=O)C1)Nc1cccc(c1)N
Isomeric Smiles
S1(=O)(=O)CC(C(=O)Nc2cc(N)ccc2)CC1
Calculated Properties
JChem
Acid pKa
13.907539
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6151165
LogD (pH = 7.4)
-0.60687417
Log P
-0.60676795
Molar Refractivity
66.9716
Polarizability
25.36653
Polar Surface Area
89.26
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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