Molecule

ID:71371

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₄NO
Molecular Mass
181.0877328
Exact Mass
181.0150766
Charge
0
InChI
InChI=1S/C6H3F4NO/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
InChIKey
CUVQCPUTFJFSFU-UHFFFAOYSA-N
Canonic Smiles
Oc1nccc(c1F)C(F)(F)F
Isomeric Smiles
c1(c(c(ccn1)C(F)(F)F)F)O
Calculated Properties
JChem
Acid pKa
9.923436
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.066999
LogD (pH = 7.4)
2.0657368
Log P
2.0670161
Molar Refractivity
32.3856
Polarizability
11.433976
Polar Surface Area
33.12
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