Molecule

ID:30622

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c11-6-7-5-9-8(13-7)10-1-3-12-4-2-10/h5-6H,1-4H2
InChIKey
VDZWHWVAMDQEBT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(s1)N1CCOCC1
Isomeric Smiles
c1(ncc(s1)C=O)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0507181
LogD (pH = 7.4)
1.050773
Log P
1.0507737
Molar Refractivity
50.6109
Polarizability
18.579016
Polar Surface Area
42.43
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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