Molecule

ID:32362

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₂
Molecular Mass
299.1637
Exact Mass
298.03168973
Charge
0
InChI
InChI=1S/C12H15BrN2O2/c1-2-7-14-12(17)9-3-5-10(6-4-9)15-11(16)8-13/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKey
MHHANWSEYXTNTI-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1ccc(cc1)NC(=O)CBr
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CBr)cc1)NCCC
Calculated Properties
JChem
Acid pKa
13.134792
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8874415
LogD (pH = 7.4)
1.8874412
Log P
1.887442
Molar Refractivity
71.9054
Polarizability
26.334578
Polar Surface Area
58.2
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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