Molecule

ID:25475

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₂
Molecular Mass
339.81542
Exact Mass
339.1026065
Charge
0
InChI
InChI=1S/C20H18ClNO2/c1-3-12(2)13-4-6-14(7-5-13)19-11-17(20(23)24)16-10-15(21)8-9-18(16)22-19/h4-12H,3H2,1-2H3,(H,23,24)
InChIKey
VFWDFWOLNYYDQE-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)C(CC)C)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5574465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.177372
LogD (pH = 7.4)
2.7572827
Log P
6.1151814
Molar Refractivity
95.5963
Polarizability
39.411358
Polar Surface Area
50.19
Rotatable Bonds
4
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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