Molecule

ID:100437

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO
Molecular Mass
177.1238496
Exact Mass
177.04014848
Charge
0
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,12H,11H2
InChIKey
ILZRAAUVZAXXKZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1O)C(F)(F)F
Isomeric Smiles
Nc1c(cc(cc1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
9.850947
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7120594
LogD (pH = 7.4)
1.7169679
Log P
1.718603
Molar Refractivity
38.713
Polarizability
13.381761
Polar Surface Area
46.25
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