Molecule

ID:44150

General Information
Structure
Molecular Formula
C₉H₆ClN₅
Molecular Mass
219.63044
Exact Mass
219.0311729
Charge
0
InChI
InChI=1S/C9H6ClN5/c10-7-1-2-8(13-5-7)15-9(12)6(3-11)4-14-15/h1-2,4-5H,12H2
InChIKey
OIUCWWOAZXGYDL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1ccc(cn1)Cl
Isomeric Smiles
n1(c(c(cn1)C#N)N)c1ncc(cc1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1562593
LogD (pH = 7.4)
1.1563542
Log P
1.1563554
Molar Refractivity
57.0564
Polarizability
20.742859
Polar Surface Area
80.52
Rotatable Bonds
1
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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