Molecule
ID:79123
General Information
Molecular Formula
C₁₅H₁₁Cl₃N₂O₃
Molecular Mass
373.61844
Exact Mass
371.98352526
Charge
0
InChI
InChI=1S/C15H11Cl3N2O3/c1-22-10-3-5-11(6-4-10)23-12-7-2-9(8-19-12)20-15(21)13(16)14(17)18/h2-8H,1H3,(H,20,21)
InChIKey
YRMPBBSNRPIAOM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1ccc(cn1)NC(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
N(c1ccc(nc1)Oc1ccc(cc1)OC)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.926246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8299158
LogD (pH = 7.4)
3.8299184
Log P
3.829931
Molar Refractivity
101.6202
Polarizability
34.43388
Polar Surface Area
60.45
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
No Data Available
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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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