Molecule

ID:116208

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂S₂
Molecular Mass
300.44164
Exact Mass
300.07549052
Charge
0
InChI
InChI=1S/C16H16N2S2/c1-9-6-7-10-13(8-9)19-15(17)14(10)16-18-11-4-2-3-5-12(11)20-16/h2-5,9H,6-8,17H2,1H3
InChIKey
NFNOXYZUWXRCNE-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
Isomeric Smiles
c1(c2nc3c(s2)cccc3)c(sc2c1CCC(C2)C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1273828
LogD (pH = 7.4)
5.1274657
Log P
5.1274667
Molar Refractivity
95.1653
Polarizability
34.02046
Polar Surface Area
38.91
Rotatable Bonds
1
Lipinski's Rule of Five
false
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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