Molecule

ID:114893

General Information
Structure
MolImage
Molecular Formula
C₅H₄F₃N₃O
Molecular Mass
179.0999696
Exact Mass
179.03064642
Charge
0
InChI
InChI=1S/C5H4F3N3O/c6-5(7,8)3-2(9)4(12)11-1-10-3/h1H,9H2,(H,10,11,12)
InChIKey
LEZMFDHLSQRUGA-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc(c1N)C(F)(F)F
Isomeric Smiles
c1(c(c(ncn1)O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.366443
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7754004
LogD (pH = 7.4)
0.7753959
Log P
0.7754005
Molar Refractivity
35.3188
Polarizability
11.913742
Polar Surface Area
72.03
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