Molecule

ID:92525

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrN
Molecular Mass
226.11298
Exact Mass
225.01531139
Charge
0
InChI
InChI=1S/C10H12BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
InChIKey
SKCNYQBWULWGAP-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)N1CCCC1
Isomeric Smiles
N1(c2cc(ccc2)Br)CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.255109
LogD (pH = 7.4)
3.2558305
Log P
3.2558398
Molar Refractivity
55.6504
Polarizability
20.832191
Polar Surface Area
3.24
Rotatable Bonds
1
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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