Molecule

ID:56447

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClNO₃
Molecular Mass
325.74578
Exact Mass
325.05057093
Charge
0
InChI
InChI=1S/C18H12ClNO3/c1-10-3-2-4-12-13(18(19)21)8-14(20-17(10)12)11-5-6-15-16(7-11)23-9-22-15/h2-8H,9H2,1H3
InChIKey
QFEBHWYELHWENL-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(nc2c1cccc2C)c1ccc2c(c1)OCO2
Isomeric Smiles
n1c2c(c(cc1c1cc3c(OCO3)cc1)C(=O)Cl)cccc2C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.4915166
LogD (pH = 7.4)
4.4915433
Log P
4.491544
Molar Refractivity
86.6663
Polarizability
35.87058
Polar Surface Area
48.42
Rotatable Bonds
2
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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