Molecule

ID:124

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₄N₃O
Molecular Mass
429.12732
Exact Mass
426.98127277
Charge
0
InChI
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-
InChIKey
QRJJEGAJXVEBNE-MOHJPFBDSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)CO/N=C(\c1ccc(cc1Cl)Cl)/Cn1cncc1
Isomeric Smiles
Clc1c(/C(=N\OCc2c(Cl)cc(Cl)cc2)/Cn2ccnc2)ccc(Cl)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.312205
LogD (pH = 7.4)
5.7768106
Log P
5.8387666
Molar Refractivity
105.947
Polarizability
40.834076
Polar Surface Area
39.41
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.28
LOG S
-5.35
Solubility (Water)
1.91e-03 g/l
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
No Data Available
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Molecule Details
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References
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Bioactivity
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