Molecule

ID:129341

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₂S
Molecular Mass
224.27948
Exact Mass
224.06194863
Charge
0
InChI
InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1
InChIKey
MNTIJYGEITVWHU-SNVBAGLBSA-N
Canonic Smiles
O=S1(=O)N[C@H]2CCCN2c2c1cccc2
Isomeric Smiles
C1C[C@@H]2NS(=O)(=O)c3ccccc3N2C1
Calculated Properties
JChem
Acid pKa
10.352518
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2424402
LogD (pH = 7.4)
1.2420167
Log P
1.2424456
Molar Refractivity
57.9612
Polarizability
22.675898
Polar Surface Area
49.41
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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