Molecule

ID:56408

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClNO₃
Molecular Mass
325.74578
Exact Mass
325.05057093
Charge
0
InChI
InChI=1S/C18H12ClNO3/c1-10-2-4-14-12(6-10)13(18(19)21)8-15(20-14)11-3-5-16-17(7-11)23-9-22-16/h2-8H,9H2,1H3
InChIKey
IXMUHHLQSJKZJQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(cc(n2)c1ccc2c(c1)OCO2)C(=O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1cc3c(OCO3)cc1)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.4915075
LogD (pH = 7.4)
4.4915433
Log P
4.491544
Molar Refractivity
86.6663
Polarizability
35.86929
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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