Molecule

ID:85837

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₃S
Molecular Mass
230.28406
Exact Mass
230.07251332
Charge
0
InChI
InChI=1S/C9H14N2O3S/c1-8-2-4-9(5-3-8)15(12,13)14-11-7-6-10/h2-5,11H,6-7,10H2,1H3
InChIKey
RWUMUZOGZPNCIL-UHFFFAOYSA-N
Canonic Smiles
NCCNOS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)ONCCN
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.01318
LogD (pH = 7.4)
-0.926564
Log P
0.9520751
Molar Refractivity
68.0687
Polarizability
23.671528
Polar Surface Area
81.42
Rotatable Bonds
5
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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