Molecule

ID:32404

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrN₂O₂
Molecular Mass
325.20098
Exact Mass
324.04733979
Charge
0
InChI
InChI=1S/C14H17BrN2O2/c15-10-13(18)16-12-6-4-5-11(9-12)14(19)17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2,(H,16,18)
InChIKey
PDLVWKNGSPWVRR-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)N1CCCCC1
Isomeric Smiles
C(=O)(N1CCCCC1)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.331493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0821528
LogD (pH = 7.4)
2.0821533
Log P
2.0821538
Molar Refractivity
79.6715
Polarizability
29.265682
Polar Surface Area
49.41
Rotatable Bonds
3
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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