Molecule

ID:21374

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrNO₃
Molecular Mass
314.17504
Exact Mass
313.03135538
Charge
0
InChI
InChI=1S/C13H16BrNO3/c1-8-5-9(14)3-4-12(8)18-10-6-11(15-7-10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKey
FGKUOGOMLYRVOK-DTIOYNMSSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1C)Br
Isomeric Smiles
N1[C@H](C(=O)OC)CC(Oc2c(cc(cc2)Br)C)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4392123
LogD (pH = 7.4)
2.4608598
Log P
2.5173807
Molar Refractivity
71.0752
Polarizability
28.2177
Polar Surface Area
47.56
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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