Molecule

ID:41357

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂OS
Molecular Mass
296.38674
Exact Mass
296.09833414
Charge
0
InChI
InChI=1S/C17H16N2OS/c1-19-17(21-14-10-6-3-7-11-14)15(12-20)16(18-19)13-8-4-2-5-9-13/h2-11,20H,12H2,1H3
InChIKey
VJJVDUDIFMFYCO-UHFFFAOYSA-N
Canonic Smiles
OCc1c(nn(c1Sc1ccccc1)C)c1ccccc1
Isomeric Smiles
c1(c(c(nn1C)c1ccccc1)CO)Sc1ccccc1
Calculated Properties
JChem
Acid pKa
14.714358
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9448397
LogD (pH = 7.4)
3.944872
Log P
3.9448724
Molar Refractivity
98.4789
Polarizability
34.990307
Polar Surface Area
38.05
Rotatable Bonds
4
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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