Molecule

ID:5824

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₂O₂S
Molecular Mass
338.42342
Exact Mass
338.10889883
Charge
0
InChI
InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
InChIKey
JGBBILLMZPWNFU-QGZVFWFLSA-N
Canonic Smiles
Oc1cccc(c1)[C@H]1NC(=S)N(C(=C1C(=O)c1ccccc1)C)C
Isomeric Smiles
S=C1N[C@@H](C(=C(N1C)C)C(=O)c1ccccc1)c1cc(O)ccc1
Calculated Properties
JChem
Acid pKa
9.38824
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0684297
LogD (pH = 7.4)
3.064073
Log P
3.0684865
Molar Refractivity
100.6018
Polarizability
38.217304
Polar Surface Area
52.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-4.36
Solubility (Water)
1.49e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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