Molecule

ID:44510

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c12-14(13)10-6-7-11(14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
RJTRRBSRESVPKI-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)NCCN1Cc1ccccc1
Isomeric Smiles
S1(=O)(=O)N(Cc2ccccc2)CCN1
Calculated Properties
JChem
Acid pKa
11.179407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2326704
LogD (pH = 7.4)
0.23260851
Log P
0.23267245
Molar Refractivity
54.1753
Polarizability
21.969572
Polar Surface Area
49.41
Rotatable Bonds
2
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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