Molecule

ID:71102

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₂N₃O₃
Molecular Mass
364.18284
Exact Mass
363.01774659
Charge
0
InChI
InChI=1S/C16H11Cl2N3O3/c1-24-9-2-3-13-10(6-9)14(16(23)20-13)21-19-7-8-4-11(17)15(22)12(18)5-8/h2-7,22H,1H3,(H,20,21,23)/b19-7+
InChIKey
SWYOGCPSVIPTKO-FBCYGCLPSA-N
Canonic Smiles
COc1ccc2c(c1)/C(=N/N=C/c1cc(Cl)c(c(c1)Cl)O)/C(=O)N2
Isomeric Smiles
N1C(=O)/C(=N\N=C\c2cc(c(c(c2)Cl)O)Cl)/c2cc(ccc12)OC
Calculated Properties
JChem
Acid pKa
6.0585346
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.347964
LogD (pH = 7.4)
2.1663754
Log P
3.4529064
Molar Refractivity
93.6849
Polarizability
34.3444
Polar Surface Area
83.28
Rotatable Bonds
3
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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