Molecule

ID:63010

General Information
Structure
Molecular Formula
C₁₂H₁₅BrN₂O
Molecular Mass
283.1643
Exact Mass
282.03677511
Charge
0
InChI
InChI=1S/C12H15BrN2O/c1-9(16)15-6-2-3-10(8-15)12-5-4-11(13)7-14-12/h4-5,7,10H,2-3,6,8H2,1H3
InChIKey
BRXHSBDMHOXRMO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C1CCCN(C1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CC(c2ncc(cc2)Br)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5243535
LogD (pH = 7.4)
1.525114
Log P
1.5251238
Molar Refractivity
65.9589
Polarizability
25.602552
Polar Surface Area
33.2
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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