Molecule

ID:123657

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrFN₂O₂
Molecular Mass
299.0958232
Exact Mass
297.97531773
Charge
0
InChI
InChI=1S/C11H8BrFN2O2/c1-6-8(11(16)17)5-14-15(6)10-3-2-7(12)4-9(10)13/h2-5H,1H3,(H,16,17)
InChIKey
VWXRGCGCOCJEQK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)n1ncc(c1C)C(=O)O
Isomeric Smiles
n1(c(c(cn1)C(=O)O)C)c1c(cc(cc1)Br)F
Calculated Properties
JChem
Acid pKa
3.2515628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5857588
LogD (pH = 7.4)
-0.61091244
Log P
2.8276632
Molar Refractivity
64.6648
Polarizability
24.175663
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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