Molecule

ID:81568

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₆
Molecular Mass
220.6185
Exact Mass
220.02642187
Charge
0
InChI
InChI=1S/C8H5ClN6/c9-6-1-2-7(14-13-6)15-8(11)5(3-10)4-12-15/h1-2,4H,11H2
InChIKey
LMNKIHGNJVOKAJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1ccc(nn1)Cl
Isomeric Smiles
n1(c2ccc(nn2)Cl)c(c(C#N)cn1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3966707
LogD (pH = 7.4)
0.39676142
Log P
0.39676258
Molar Refractivity
57.981
Polarizability
19.980118
Polar Surface Area
93.41
Rotatable Bonds
1
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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