Molecule

ID:61604

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₃S
Molecular Mass
330.40142
Exact Mass
330.10381345
Charge
0
InChI
InChI=1S/C17H18N2O3S/c1-22-14-10-11-16-13(12-14)6-5-9-17(16)18-19-23(20,21)15-7-3-2-4-8-15/h2-4,7-8,10-12,19H,5-6,9H2,1H3/b18-17+
InChIKey
FUCGJFNMAHUWNL-ISLYRVAYSA-N
Canonic Smiles
COc1ccc2c(c1)CCC/C/2=N\NS(=O)(=O)c1ccccc1
Isomeric Smiles
c1(ccccc1)S(=O)(=O)N/N=C/1\CCCc2cc(ccc12)OC
Calculated Properties
JChem
Acid pKa
9.601
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.156473
LogD (pH = 7.4)
3.175083
Log P
3.1562304
Molar Refractivity
89.4629
Polarizability
34.98795
Polar Surface Area
67.76
Rotatable Bonds
3
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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