Molecule

ID:83921

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇BrClN₃O₂
Molecular Mass
470.74628
Exact Mass
469.01926648
Charge
0
InChI
InChI=1S/C22H16BrN3O2.ClH/c1-15-14-17(10-11-18(15)23)26-21(27)19(24-16-8-4-2-5-9-16)20(22(26)28)25-12-6-3-7-13-25;/h2-14H,1H3;1H
InChIKey
AINRIIHGKQMAER-UHFFFAOYSA-N
Canonic Smiles
O=C1N(c2ccc(c(c2)C)Br)C(=O)C(=C1Nc1ccccc1)[n+]1ccccc1.[Cl-]
Isomeric Smiles
N1(c2cc(c(cc2)Br)C)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccccc1.[Cl-]
Calculated Properties
JChem
Acid pKa
9.291346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.27469164
LogD (pH = 7.4)
-0.27988905
Log P
-0.27462488
Molar Refractivity
114.4102
Polarizability
42.208336
Polar Surface Area
53.29
Rotatable Bonds
4
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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