Molecule

ID:78036

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₄N₅O₂
Molecular Mass
419.04968
Exact Mass
416.93538521
Charge
0
InChI
InChI=1S/C14H7Cl4N5O2/c15-6-1-8(17)13(24)10(3-6)20-22-12(5-19)23-21-11-4-7(16)2-9(18)14(11)25/h1-4,20,24-25H
InChIKey
JIVDOFLPGFPRRU-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=N\Nc1cc(Cl)cc(c1O)Cl)/N=N/c1cc(Cl)cc(c1O)Cl
Isomeric Smiles
N(=N\C(=N\Nc1cc(cc(c1O)Cl)Cl)\C#N)/c1cc(cc(c1O)Cl)Cl
Calculated Properties
JChem
Acid pKa
5.349175
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
5.3855596
LogD (pH = 7.4)
3.0455947
Log P
5.774543
Molar Refractivity
98.9473
Polarizability
36.025486
Polar Surface Area
113.36
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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