Molecule

ID:5204

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₂O₃
Molecular Mass
322.35782
Exact Mass
322.13174245
Charge
0
InChI
InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-
InChIKey
RPILZQUCBKIPAZ-AQTBWJFISA-N
Canonic Smiles
CCOc1cccc(c1)c1ccc(cc1)NC(=O)/C(=C(\O)/C)/C#N
Isomeric Smiles
CCOc1cc(ccc1)c1ccc(cc1)NC(=O)/C(=C(/C)\O)/C#N
Calculated Properties
JChem
Acid pKa
6.3859844
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0543265
LogD (pH = 7.4)
2.0545669
Log P
3.1073968
Molar Refractivity
94.7671
Polarizability
36.259396
Polar Surface Area
82.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.6
LOG S
-4.77
Solubility (Water)
5.43e-03 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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