Molecule

ID:74600

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₂S
Molecular Mass
314.40202
Exact Mass
314.10889883
Charge
0
InChI
InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3
InChIKey
VPIUVBLEDIDJQZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)NCCc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
10.403017
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4282656
LogD (pH = 7.4)
3.4278884
Log P
3.4282703
Molar Refractivity
88.6079
Polarizability
35.854343
Polar Surface Area
61.96
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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