Molecule

ID:24912

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrF₂N₂O₂
Molecular Mass
295.0807664
Exact Mass
293.98154598
Charge
0
InChI
InChI=1S/C9H9BrF2N2O2/c10-6-7(9(11)12)13-14(3-5(15)16)8(6)4-1-2-4/h4,9H,1-3H2,(H,15,16)
InChIKey
SJSXTDRAALFSRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C1CC1)Br)C(F)F
Isomeric Smiles
c1(c(c(n(n1)CC(=O)O)C1CC1)Br)C(F)F
Calculated Properties
JChem
Acid pKa
2.9727373
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6712793
LogD (pH = 7.4)
-1.6606636
Log P
1.8172166
Molar Refractivity
65.7422
Polarizability
20.772705
Polar Surface Area
55.12
Rotatable Bonds
4
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