Molecule

ID:32341

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₂
Molecular Mass
313.19028
Exact Mass
312.04733979
Charge
0
InChI
InChI=1S/C13H17BrN2O2/c1-2-3-8-15-13(18)10-4-6-11(7-5-10)16-12(17)9-14/h4-7H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)
InChIKey
UEKNAYKRFSATRC-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1ccc(cc1)NC(=O)CBr
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CBr)cc1)NCCCC
Calculated Properties
JChem
Acid pKa
13.134788
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3320103
LogD (pH = 7.4)
2.3320098
Log P
2.3320107
Molar Refractivity
76.5064
Polarizability
28.150234
Polar Surface Area
58.2
Rotatable Bonds
6
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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