Molecule

ID:56397

General Information
Structure
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-11-4-6-15-13(8-11)14(19(20)22)10-16(21-15)12-5-7-17(23-2)18(9-12)24-3/h4-10H,1-3H3
InChIKey
WADUXQPLHBJHJK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nc2ccc(cc2c(c1)C(=O)Cl)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(c(cc1)OC)OC)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.5529304
LogD (pH = 7.4)
4.552967
Log P
4.5529675
Molar Refractivity
93.8258
Polarizability
38.451416
Polar Surface Area
48.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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