Molecule

ID:25328

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆BrNO₃
Molecular Mass
386.23924
Exact Mass
385.03135538
Charge
0
InChI
InChI=1S/C19H16BrNO3/c1-11(2)24-18-6-4-3-5-13(18)17-10-15(19(22)23)14-9-12(20)7-8-16(14)21-17/h3-11H,1-2H3,(H,22,23)
InChIKey
WCOKPTKINORRTP-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)Br)C
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Br)c1c(OC(C)C)cccc1
Calculated Properties
JChem
Acid pKa
3.5548685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2669094
LogD (pH = 7.4)
1.8476789
Log P
5.206023
Molar Refractivity
95.2531
Polarizability
39.08123
Polar Surface Area
59.42
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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