Molecule

ID:25327

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BrNO₃
Molecular Mass
372.21266
Exact Mass
371.01570531
Charge
0
InChI
InChI=1S/C18H14BrNO3/c1-2-23-17-6-4-3-5-12(17)16-10-14(18(21)22)13-9-11(19)7-8-15(13)20-16/h3-10H,2H2,1H3,(H,21,22)
InChIKey
FCTLWADVTIXXBV-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)Br
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Br)c1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
3.5548718
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.850336
LogD (pH = 7.4)
1.4311045
Log P
4.7894483
Molar Refractivity
90.8343
Polarizability
37.243923
Polar Surface Area
59.42
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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