Molecule

ID:35700

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₃
Molecular Mass
302.16434
Exact Mass
301.03135538
Charge
0
InChI
InChI=1S/C12H16BrNO3/c1-4-9(13)12(15)14-8-5-6-10(16-2)11(7-8)17-3/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKey
ITLWQOXMEGNGPB-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(c(c1)OC)OC)Br
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)OC)OC)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.6308775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7097394
LogD (pH = 7.4)
2.7097392
Log P
2.7097394
Molar Refractivity
70.602
Polarizability
26.701527
Polar Surface Area
47.56
Rotatable Bonds
5
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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