Molecule

ID:56403

General Information
Structure
Molecular Formula
C₂₀H₁₈ClNO₂
Molecular Mass
339.81542
Exact Mass
339.1026065
Charge
0
InChI
InChI=1S/C20H18ClNO2/c1-12(2)24-15-7-5-14(6-8-15)19-11-17(20(21)23)16-10-13(3)4-9-18(16)22-19/h4-12H,1-3H3
InChIKey
WRCOCRAHYDDIBN-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)C)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(OC(C)C)cc1)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.483977
LogD (pH = 7.4)
5.484021
Log P
5.4840217
Molar Refractivity
96.53
Polarizability
39.64925
Polar Surface Area
39.19
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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