Molecule

ID:82540

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃S
Molecular Mass
185.20038
Exact Mass
185.01466409
Charge
0
InChI
InChI=1S/C7H7NO3S/c8-3-5-12(9,10)6-7-2-1-4-11-7/h1-2,4H,5-6H2
InChIKey
MNEHJAOIEAQEIR-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)Cc1ccco1
Isomeric Smiles
S(=O)(=O)(Cc1ccco1)CC#N
Calculated Properties
JChem
Acid pKa
12.110009
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.37156305
LogD (pH = 7.4)
-0.3715714
Log P
-0.37156293
Molar Refractivity
41.8548
Polarizability
16.847855
Polar Surface Area
71.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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