Molecule

ID:62106

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₂
Molecular Mass
313.19028
Exact Mass
312.04733979
Charge
0
InChI
InChI=1S/C13H17BrN2O2/c1-18-9-13(17)16-6-5-10(8-16)7-11-3-2-4-12(14)15-11/h2-4,10H,5-9H2,1H3
InChIKey
QWPQOXOZIAOBEX-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)N1CCC(C1)Cc1cccc(n1)Br
Isomeric Smiles
N1(C(=O)COC)CC(Cc2nc(Br)ccc2)CC1
Calculated Properties
JChem
Acid pKa
19.834417
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2225921
LogD (pH = 7.4)
1.2226032
Log P
1.2226033
Molar Refractivity
73.3056
Polarizability
28.226164
Polar Surface Area
42.43
Rotatable Bonds
4
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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