Molecule

ID:41785

General Information
Structure
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-10(2)5-3-7(11)8-9-4-6-12-8/h3-6H,1-2H3/b5-3+
InChIKey
GZSQWEHWKBBIEM-HWKANZROSA-N
Canonic Smiles
CN(/C=C/C(=O)c1nccs1)C
Isomeric Smiles
c1(nccs1)C(=O)/C=C/N(C)C
Calculated Properties
JChem
Acid pKa
15.06405
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.49468675
LogD (pH = 7.4)
0.90283257
Log P
0.911559
Molar Refractivity
49.4986
Polarizability
18.305119
Polar Surface Area
33.2
Rotatable Bonds
3
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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