Molecule

ID:125478

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂
Molecular Mass
267.1649
Exact Mass
266.04186049
Charge
0
InChI
InChI=1S/C12H15BrN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
InChIKey
ATEYZYQLBQUZJE-UHFFFAOYSA-N
Canonic Smiles
CN(CCc1c[nH]c2c1cc(Br)cc2)C
Isomeric Smiles
CN(C)CCc1c[nH]c2ccc(Br)cc12
Calculated Properties
JChem
Acid pKa
17.078074
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.3208695
LogD (pH = 7.4)
0.9435501
Log P
3.0708184
Molar Refractivity
68.065
Polarizability
26.997057
Polar Surface Area
19.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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