Molecule

ID:48294

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂
Molecular Mass
267.1649
Exact Mass
266.04186049
Charge
0
InChI
InChI=1S/C12H15BrN2/c1-4-6-15(7-5-2)12-8-10(3)11(13)9-14-12/h4-5,8-9H,1-2,6-7H2,3H3
InChIKey
HEHHUBAVUJIBJQ-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ncc(c(c1)C)Br)CC=C
Isomeric Smiles
c1(ncc(c(c1)C)Br)N(CC=C)CC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9120793
LogD (pH = 7.4)
4.197403
Log P
4.2027483
Molar Refractivity
69.6326
Polarizability
25.606123
Polar Surface Area
16.13
Rotatable Bonds
5
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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