Molecule

ID:22429

General Information
Structure
MolImage
Molecular Formula
C₄H₅F₃O₃
Molecular Mass
158.0759096
Exact Mass
158.01907868
Charge
0
InChI
InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)/t3-/m1/s1
InChIKey
CTGJACFEVDCYMC-GSVOUGTGSA-N
Canonic Smiles
OC(=O)[C@](C(F)(F)F)(O)C
Isomeric Smiles
O=C(O)[C@](C(F)(F)F)(O)C
Calculated Properties
JChem
Acid pKa
2.7643602
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1124742
LogD (pH = 7.4)
-2.937756
Log P
0.55922467
Molar Refractivity
24.2546
Polarizability
9.312978
Polar Surface Area
57.53
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