Molecule

ID:126239

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrN₂O
Molecular Mass
325.24404
Exact Mass
324.0837253
Charge
0
InChI
InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
InChIKey
UFDJFJYMMIZKLG-KBPBESRZSA-N
Canonic Smiles
CN([C@H]1CCCC[C@@H]1NC(=O)c1ccc(cc1)Br)C
Isomeric Smiles
CN([C@H]1CCCC[C@@H]1NC(=O)c1ccc(cc1)Br)C
Calculated Properties
JChem
Acid pKa
14.865148
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.03194437
LogD (pH = 7.4)
1.4686748
Log P
3.2494283
Molar Refractivity
81.7584
Polarizability
31.415808
Polar Surface Area
32.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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