Molecule

ID:78141

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₄S
Molecular Mass
331.38618
Exact Mass
331.08782903
Charge
0
InChI
InChI=1S/C17H17NO4S/c1-12-8-10-13(11-9-12)23(19,20)17(18-2)14-6-5-7-15(21-3)16(14)22-4/h5-11,17H,1,3-4H3
InChIKey
AVQXJHWREIZUKB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OC)C(S(=O)(=O)c1ccc(cc1)C)[N+]#[C-]
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1c(c(ccc1)OC)OC)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
12.27691
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1597239
LogD (pH = 7.4)
1.1597182
Log P
1.1597239
Molar Refractivity
96.7664
Polarizability
34.865753
Polar Surface Area
56.96
Rotatable Bonds
5
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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