Molecule

ID:5799

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅ClN₂O₃
Molecular Mass
342.7763
Exact Mass
342.07712003
Charge
0
InChI
InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
InChIKey
YUDQXOMZBLEWBH-KAMYIIQDSA-N
Canonic Smiles
N#C/C(=C(/O)\C)/C(=O)Nc1ccc(cc1Cl)c1ccccc1OC
Isomeric Smiles
COc1ccccc1c1cc(Cl)c(cc1)NC(=O)/C(=C(/C)\O)/C#N
Calculated Properties
JChem
Acid pKa
5.836858
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1902184
LogD (pH = 7.4)
1.78443
Log P
3.3546336
Molar Refractivity
94.8233
Polarizability
36.29165
Polar Surface Area
82.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.77
LOG S
-4.92
Solubility (Water)
4.11e-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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