Molecule

ID:25495

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₃
Molecular Mass
355.81482
Exact Mass
355.09752112
Charge
0
InChI
InChI=1S/C20H18ClNO3/c1-12(2)11-25-15-5-3-4-13(8-15)19-10-17(20(23)24)16-9-14(21)6-7-18(16)22-19/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKey
FHKCGZNVZOKXGM-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)Cl)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCC(C)C)ccc1)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.556869
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5742655
LogD (pH = 7.4)
2.1542811
Log P
5.5122356
Molar Refractivity
97.0119
Polarizability
40.14155
Polar Surface Area
59.42
Rotatable Bonds
5
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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