Molecule

ID:36756

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₂OS
Molecular Mass
322.42402
Exact Mass
322.11398421
Charge
0
InChI
InChI=1S/C19H18N2OS/c1-13(2)15-10-8-14(9-11-15)12-17-18(22)21(19(23)20-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,20,23)/b17-12+
InChIKey
JDNFVMLTHIWMFM-SFQUDFHCSA-N
Canonic Smiles
CC(c1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S)C
Isomeric Smiles
N1(C(=N/C(=C/c2ccc(cc2)C(C)C)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.156845
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.057605
LogD (pH = 7.4)
4.223981
Log P
5.1372647
Molar Refractivity
97.2413
Polarizability
36.86337
Polar Surface Area
32.67
Rotatable Bonds
3
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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