Molecule

ID:59986

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃N₃
Molecular Mass
253.2231096
Exact Mass
253.082682
Charge
0
InChI
InChI=1S/C12H10F3N3/c13-7-2-1-6(9(14)10(7)15)11-12-8(3-4-16-11)17-5-18-12/h1-2,5,11,16H,3-4H2,(H,17,18)
InChIKey
APFJSIGNFYINTF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1F)F)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(c3c(c(c(cc3)F)F)F)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.557709
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.23158205
LogD (pH = 7.4)
1.5119014
Log P
1.6151837
Molar Refractivity
59.8021
Polarizability
22.142128
Polar Surface Area
40.71
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