Molecule
ID:81081
General Information
Molecular Formula
C₁₉H₁₃Cl₂NO₅
Molecular Mass
406.21622
Exact Mass
405.01707788
Charge
0
InChI
InChI=1S/C19H13Cl2NO5/c1-10-15(17(22-27-10)16-12(20)6-4-7-13(16)21)19(24)26-18-11(9-23)5-3-8-14(18)25-2/h3-9H,1-2H3
InChIKey
LSPNVYBANBTGMX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OC(=O)c1c(C)onc1c1c(Cl)cccc1Cl)C=O
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)Oc1c(cccc1OC)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.994784
LogD (pH = 7.4)
4.994784
Log P
4.994784
Molar Refractivity
101.8736
Polarizability
39.441036
Polar Surface Area
78.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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