Molecule

ID:40967

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃N₃O
Molecular Mass
241.1693496
Exact Mass
241.04629649
Charge
0
InChI
InChI=1S/C10H6F3N3O/c11-10(12,13)7-5-8(17)16-9(15-7)6-3-1-2-4-14-6/h1-5H,(H,15,16,17)
InChIKey
RZQQQWUVWWVDCN-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)C(F)(F)F)c1ccccn1
Isomeric Smiles
c1cccnc1c1nc(cc(n1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
11.267007
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1637335
LogD (pH = 7.4)
3.163712
Log P
3.1637697
Molar Refractivity
63.5006
Polarizability
19.752148
Polar Surface Area
58.9
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