Molecule

ID:57028

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrNO₃
Molecular Mass
344.1595
Exact Mass
342.98440519
Charge
0
InChI
InChI=1S/C16H10BrNO3/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(18-14)9-2-1-3-11(19)6-9/h1-8,19H,(H,20,21)
InChIKey
QYJSYSNGXIKVGZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5569198
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.348754
LogD (pH = 7.4)
0.9262411
Log P
4.2867465
Molar Refractivity
81.6034
Polarizability
33.498486
Polar Surface Area
70.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation