Molecule

ID:9255

General Information
Structure
Molecular Formula
C₈H₇F₃N₂O
Molecular Mass
204.1491896
Exact Mass
204.05104751
Charge
0
InChI
InChI=1S/C8H7F3N2O/c9-8(10,11)6-4-2-1-3-5(6)7(14)13-12/h1-4H,12H2,(H,13,14)
InChIKey
NTWTYYSQPAYEAE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccccc1C(F)(F)F
Isomeric Smiles
c1(c(cccc1)C(=O)NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.607356
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4045082
LogD (pH = 7.4)
1.4052492
Log P
1.4052589
Molar Refractivity
45.5942
Polarizability
15.887916
Polar Surface Area
55.12
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