Molecule

ID:41270

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇Cl₂N₃O
Molecular Mass
268.09878
Exact Mass
266.99661722
Charge
0
InChI
InChI=1S/C11H7Cl2N3O/c12-8-1-2-11(9(13)3-8)17-6-10(16)7(4-14)5-15/h1-3H,6,16H2
InChIKey
IOPKPPSEUFNONC-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(COc1ccc(cc1Cl)Cl)N)C#N
Isomeric Smiles
C(=C(COc1c(cc(cc1)Cl)Cl)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9094983
LogD (pH = 7.4)
1.9094985
Log P
1.9094985
Molar Refractivity
66.1918
Polarizability
24.646837
Polar Surface Area
82.83
Rotatable Bonds
3
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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