Molecule

ID:73993

General Information
Structure
Molecular Formula
C₉H₄Cl₂N₄
Molecular Mass
239.06086
Exact Mass
237.98130151
Charge
0
InChI
InChI=1S/C9H4Cl2N4/c10-6-1-7(11)3-8(2-6)14-15-9(4-12)5-13/h1-3,14H
InChIKey
PMBDYEGXPRAQBK-UHFFFAOYSA-N
Canonic Smiles
N#CC(=NNc1cc(Cl)cc(c1)Cl)C#N
Isomeric Smiles
Clc1cc(cc(c1)Cl)NN=C(C#N)C#N
Calculated Properties
JChem
Acid pKa
10.145441
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7976434
LogD (pH = 7.4)
3.7968874
Log P
3.7976532
Molar Refractivity
59.0905
Polarizability
21.26065
Polar Surface Area
71.97
Rotatable Bonds
2
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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