Molecule

ID:128818

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN
Molecular Mass
214.10228
Exact Mass
213.01531139
Charge
0
InChI
InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
InChIKey
SMNXUMMCCOZPPN-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)Br)N
Isomeric Smiles
Brc1ccc(cc1)CC(N)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.4457938
LogD (pH = 7.4)
0.10293654
Log P
2.573003
Molar Refractivity
51.328
Polarizability
20.007141
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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