Molecule

ID:98804

General Information
Structure
Molecular Formula
C₈H₄FNO₂
Molecular Mass
165.1212632
Exact Mass
165.02260659
Charge
0
InChI
InChI=1S/C8H4FNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)
InChIKey
JMHGATOBRPWPBZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1F)C(=O)O
Isomeric Smiles
N#Cc1c(ccc(c1)C(=O)O)F
Calculated Properties
JChem
Acid pKa
4.044645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.16295813
LogD (pH = 7.4)
-1.5032785
Log P
1.6296269
Molar Refractivity
39.2522
Polarizability
14.278839
Polar Surface Area
61.09
Rotatable Bonds
1
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