Molecule

ID:45064

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇BrN₂O₂
Molecular Mass
337.21168
Exact Mass
336.04733979
Charge
0
InChI
InChI=1S/C15H17BrN2O2/c1-8(2)20-15(19)17-10-6-12-11-5-9(16)3-4-13(11)18-14(12)7-10/h3-5,8,10,18H,6-7H2,1-2H3,(H,17,19)/t10-/m0/s1
InChIKey
SOEQTVSZOBRUER-JTQLQIEISA-N
Canonic Smiles
CC(OC(=O)N[C@@H]1Cc2c(C1)c1c([nH]2)ccc(c1)Br)C
Isomeric Smiles
[nH]1c2c(c3c1ccc(c3)Br)C[C@@H](C2)NC(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
13.962609
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.257666
LogD (pH = 7.4)
3.2576659
Log P
3.257666
Molar Refractivity
81.1982
Polarizability
32.308926
Polar Surface Area
54.12
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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