Molecule

ID:62048

General Information
Structure
Molecular Formula
C₁₂H₁₆BrN₃O
Molecular Mass
298.17894
Exact Mass
297.04767415
Charge
0
InChI
InChI=1S/C12H16BrN3O/c1-9(17)16-4-2-10(3-5-16)6-11-7-15-12(13)8-14-11/h7-8,10H,2-6H2,1H3
InChIKey
UCJFLWYKTCFTCU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCC(CC1)Cc1ncc(nc1)Br
Isomeric Smiles
N1(C(=O)C)CCC(Cc2ncc(nc2)Br)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5456647
LogD (pH = 7.4)
0.5456674
Log P
0.5456674
Molar Refractivity
69.3733
Polarizability
26.579893
Polar Surface Area
46.09
Rotatable Bonds
2
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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