Molecule

ID:45445

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O
Molecular Mass
182.1948432
Exact Mass
182.0855412
Charge
0
InChI
InChI=1S/C9H11FN2O/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3,(H,12,13)
InChIKey
KWNAATHIGQAOBX-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1ccc(c(c1)N)F
Isomeric Smiles
c1(cc(NC(=O)CC)ccc1F)N
Calculated Properties
JChem
Acid pKa
14.3875475
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2251052
LogD (pH = 7.4)
1.2252659
Log P
1.225268
Molar Refractivity
50.4647
Polarizability
17.888159
Polar Surface Area
55.12
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