Molecule

ID:84656

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅BrN₂O₄
Molecular Mass
391.216
Exact Mass
390.02151897
Charge
0
InChI
InChI=1S/C12H10BrNO4.C5H5N/c1-17-10-4-7(3-8(6-14)12(15)16)9(13)5-11(10)18-2;1-2-4-6-5-3-1/h3-5H,1-2H3,(H,15,16);1-5H
InChIKey
OXHCUGUVOWZNCT-UHFFFAOYSA-N
Canonic Smiles
c1ccc[nH+]c1.N#C/C(=C\c1cc(OC)c(cc1Br)OC)/C(=O)[O-]
Isomeric Smiles
N#C/C(=C\c1cc(c(cc1Br)OC)OC)/C(=O)[O-].[nH+]1ccccc1
Calculated Properties
JChem
Acid pKa
2.445464
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.5280769
LogD (pH = 7.4)
-1.1120968
Log P
2.401355
Molar Refractivity
79.4998
Polarizability
25.786829
Polar Surface Area
82.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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