Molecule

ID:53088

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂KNO₃S
Molecular Mass
277.38118
Exact Mass
277.01749593
Charge
0
InChI
InChI=1S/C11H13NO3S.K/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;/h4-6H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKey
ZWIOSPCYIJAHKM-UHFFFAOYSA-M
Canonic Smiles
[K]OS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=N2)C
Isomeric Smiles
c1(ccc2c(c1)C(C(=N2)C)(C)C)S(=O)(=O)O[K]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7029316
LogD (pH = 7.4)
3.740006
Log P
3.7405
Molar Refractivity
62.0879
Polarizability
26.582933
Polar Surface Area
55.73
Rotatable Bonds
2
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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