Molecule

ID:47405

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrClN₂O
Molecular Mass
279.56138
Exact Mass
277.98215269
Charge
0
InChI
InChI=1S/C9H11BrN2O.ClH/c10-8-2-1-3-9(12-8)13-7-4-5-11-6-7;/h1-3,7,11H,4-6H2;1H
InChIKey
KPPWZMILWSKPGR-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)OC1CNCC1.Cl
Isomeric Smiles
n1c(OC2CCNC2)cccc1Br.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4770281
LogD (pH = 7.4)
-0.9228983
Log P
1.7504327
Molar Refractivity
54.4338
Polarizability
21.154104
Polar Surface Area
34.15
Rotatable Bonds
2
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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