Molecule

ID:36481

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂S
Molecular Mass
268.37664
Exact Mass
268.10341952
Charge
0
InChI
InChI=1S/C16H16N2S/c1-16(2)10-11-18(15(19)17-16)14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3,(H,17,19)
InChIKey
RUSBOBQMNRFAFU-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1cccc2c1cccc2
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
6.9833446
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3604693
LogD (pH = 7.4)
3.9524374
Log P
4.4208817
Molar Refractivity
83.7642
Polarizability
32.95334
Polar Surface Area
15.6
Rotatable Bonds
1
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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