Molecule
ID:100319
General Information
Molecular Formula
C₈H₄FNO₃
Molecular Mass
181.1206632
Exact Mass
181.01752121
Charge
0
InChI
InChI=1S/C8H4FNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
InChIKey
IERJBARKMJORGI-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(=O)c2c([nH]1)c(F)ccc2
Isomeric Smiles
[nH]1c2c(cccc2c(=O)oc1=O)F
Calculated Properties
JChem
Acid pKa
8.7740135
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6185906
LogD (pH = 7.4)
1.6017454
Log P
1.6188102
Molar Refractivity
42.0427
Polarizability
15.087187
Polar Surface Area
55.4
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...