Molecule

ID:70897

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrClN
Molecular Mass
248.54734
Exact Mass
246.97633904
Charge
0
InChI
InChI=1S/C9H10BrN.ClH/c10-8-4-3-7-2-1-5-11-9(7)6-8;/h3-4,6,11H,1-2,5H2;1H
InChIKey
KPGKNWBIPSLETQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)NCCC2.Cl
Isomeric Smiles
N1CCCc2ccc(cc12)Br.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6568735
LogD (pH = 7.4)
2.6986737
Log P
2.6992338
Molar Refractivity
51.7852
Polarizability
18.937267
Polar Surface Area
12.03
Rotatable Bonds
0
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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