Molecule

ID:4669

General Information
Structure
Molecular Formula
C₁₀H₁₂NO₂S
Molecular Mass
210.27278
Exact Mass
210.05887463
Charge
0
InChI
InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1
InChIKey
VVVJJANGXMGMGC-SSDOTTSWSA-N
Canonic Smiles
C[C@H]1CNc2c(C1)cccc2[S](=O)=O
Isomeric Smiles
[S](=O)(=O)c1cccc2C[C@H](CNc12)C
Calculated Properties
JChem
Acid pKa
5.829006
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4114729
LogD (pH = 7.4)
0.75201416
Log P
1.5426
Molar Refractivity
57.4919
Polarizability
22.172642
Polar Surface Area
46.17
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.03
LOG S
-2.62
Solubility (Water)
5.06e-01 g/l
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
References
Bioactivity
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