Molecule

ID:91111

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
CC1=Nc2c(C1(C)C)cc(cc2)S(=O)(=O)[O-].[K+]
Isomeric Smiles
N1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C.[K+]
Calculated Properties
JChem
Acid pKa
-2.563202
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.857898
LogD (pH = 7.4)
0.34110075
Log P
2.5495474
Molar Refractivity
62.1806
Polarizability
24.020128
Polar Surface Area
69.56
Rotatable Bonds
1
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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