Molecule

ID:61645

General Information
Structure
Molecular Formula
C₉H₃Cl₂N₃
Molecular Mass
224.04622
Exact Mass
222.97040247
Charge
0
InChI
InChI=1S/C9H3Cl2N3/c10-7-2-5-1-6(3-12)8(11)14-9(5)13-4-7/h1-2,4H
InChIKey
XYYJEGZQLWIEDC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2cc(Cl)cnc2nc1Cl
Isomeric Smiles
n1c(c(C#N)cc2c1ncc(c2)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5225954
LogD (pH = 7.4)
2.5225954
Log P
2.5225954
Molar Refractivity
55.7877
Polarizability
21.087015
Polar Surface Area
49.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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