Molecule

ID:62013

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-2-5-10(14-7-3-1)11-9-12(16-15-11)13-6-4-8-17-13/h4,6,8-10,14H,1-3,5,7H2
InChIKey
IIMPPTLDXUVNNC-UHFFFAOYSA-N
Canonic Smiles
C1CCNC(CC1)c1noc(c1)c1cccs1
Isomeric Smiles
c1(cc(no1)C1NCCCCC1)c1sccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.009439482
LogD (pH = 7.4)
1.6758302
Log P
2.8288774
Molar Refractivity
68.6177
Polarizability
27.780008
Polar Surface Area
38.06
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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