Molecule

ID:84239

General Information
Structure
Molecular Formula
C₁₈H₁₃Cl₃N₄O₂
Molecular Mass
423.68042
Exact Mass
422.01040872
Charge
0
InChI
InChI=1S/C18H13Cl2N4O2.ClH/c1-11-15(17(22-25-11)16-12(19)6-5-7-13(16)20)18-21-14(26-23-18)10-24-8-3-2-4-9-24;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKey
YGXUWAIJTLUHHX-UHFFFAOYSA-M
Canonic Smiles
Cc1onc(c1c1noc(n1)C[n+]1ccccc1)c1c(Cl)cccc1Cl.[Cl-]
Isomeric Smiles
n1c(C[n+]2ccccc2)onc1c1c(onc1c1c(cccc1Cl)Cl)C.[Cl-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.640296
LogD (pH = 7.4)
0.64029634
Log P
0.64029634
Molar Refractivity
110.9888
Polarizability
38.92591
Polar Surface Area
68.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
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