Molecule
ID:82403
General Information
Molecular Formula
C₁₈H₁₃Cl₃N₄O₂
Molecular Mass
423.68042
Exact Mass
422.01040872
Charge
0
InChI
InChI=1S/C18H13Cl3N4O2/c19-14-7-2-1-6-13(14)18(26)27-24-17(22)12-5-3-4-11(8-12)9-25-10-23-15(20)16(25)21/h1-8,10H,9H2,(H2,22,24)
InChIKey
RWIBMUAQBVRYBN-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\OC(=O)c1ccccc1Cl)/c1cccc(c1)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)/C(=N/OC(=O)c1c(cccc1)Cl)/N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.6532626
LogD (pH = 7.4)
4.664457
Log P
4.664601
Molar Refractivity
106.8431
Polarizability
40.223515
Polar Surface Area
82.5
Rotatable Bonds
6
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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