Molecule

ID:62099

General Information
Structure
Molecular Formula
C₁₅H₂₁BrN₂O
Molecular Mass
325.24404
Exact Mass
324.0837253
Charge
0
InChI
InChI=1S/C15H21BrN2O/c1-15(2,3)14(19)18-8-7-11(10-18)9-12-5-4-6-13(16)17-12/h4-6,11H,7-10H2,1-3H3
InChIKey
YZJKCPMJLYOWFI-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)CC1CCN(C1)C(=O)C(C)(C)C
Isomeric Smiles
N1(C(=O)C(C)(C)C)CC(Cc2nc(Br)ccc2)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1962466
LogD (pH = 7.4)
3.1962612
Log P
3.1962614
Molar Refractivity
80.5546
Polarizability
31.123924
Polar Surface Area
33.2
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
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Molecule Details
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References
Bioactivity
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