Molecule

ID:25320

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂BrNO₃
Molecular Mass
358.18608
Exact Mass
357.00005525
Charge
0
InChI
InChI=1S/C17H12BrNO3/c1-22-12-4-2-3-10(7-12)16-9-14(17(20)21)13-8-11(18)5-6-15(13)19-16/h2-9H,1H3,(H,20,21)
InChIKey
OSGMFZLPSOECIH-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)Br
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OC)ccc1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5569146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4946795
LogD (pH = 7.4)
1.0746891
Log P
4.4326406
Molar Refractivity
86.0857
Polarizability
35.40393
Polar Surface Area
59.42
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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