Molecule

ID:124214

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrClN₂O
Molecular Mass
279.56138
Exact Mass
277.98215269
Charge
0
InChI
InChI=1S/C9H11BrN2O.ClH/c10-7-1-3-8(4-2-7)12-9(13)5-6-11;/h1-4H,5-6,11H2,(H,12,13);1H
InChIKey
XNTHPUDCCNQKNU-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1ccc(cc1)Br.Cl
Isomeric Smiles
C(=O)(Nc1ccc(Br)cc1)CCN.Cl
Calculated Properties
JChem
Acid pKa
14.07987
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6414334
LogD (pH = 7.4)
-0.41860145
Log P
1.2925917
Molar Refractivity
56.6029
Polarizability
21.376886
Polar Surface Area
55.12
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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