Molecule

ID:25472

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₂
Molecular Mass
339.81542
Exact Mass
339.1026065
Charge
0
InChI
InChI=1S/C20H18ClNO2/c1-2-3-4-13-5-7-14(8-6-13)19-12-17(20(23)24)16-11-15(21)9-10-18(16)22-19/h5-12H,2-4H2,1H3,(H,23,24)
InChIKey
GFOAHNCBCMOKLD-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)CCCC)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5574667
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.334924
LogD (pH = 7.4)
2.9148335
Log P
6.2727313
Molar Refractivity
95.6487
Polarizability
39.412086
Polar Surface Area
50.19
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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