Molecule

ID:57443

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆BrNO₂
Molecular Mass
370.23984
Exact Mass
369.03644076
Charge
0
InChI
InChI=1S/C19H16BrNO2/c20-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(19(22)23)18(15)21-17/h1-6,8-10,13-14,17,21H,7H2,(H,22,23)
InChIKey
VXYQVSHWFNVJAE-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C1Nc2c(C3C1CC=C3)cccc2C(=O)O
Isomeric Smiles
c1c(c2c(cc1)C1C(C(N2)c2cc(ccc2)Br)CC=C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.563191
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0709023
LogD (pH = 7.4)
2.29825
Log P
5.0619698
Molar Refractivity
96.2598
Polarizability
35.451958
Polar Surface Area
49.33
Rotatable Bonds
2
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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