Molecule

ID:37996

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂F₃N₃O₂
Molecular Mass
347.2912896
Exact Mass
347.0881613
Charge
0
InChI
InChI=1S/C17H12F3N3O2/c1-25-16(24)12-8-13-21-14-10-5-3-2-4-9(10)6-7-11(14)15(17(18,19)20)23(13)22-12/h2-5,8H,6-7H2,1H3
InChIKey
LBEZGOKIWFFCDU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn2c(c1)nc1c(c2C(F)(F)F)CCc2c1cccc2
Isomeric Smiles
n12c(c3c(nc1cc(n2)C(=O)OC)c1c(CC3)cccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.236342
LogD (pH = 7.4)
4.236342
Log P
4.236342
Molar Refractivity
94.3225
Polarizability
31.648758
Polar Surface Area
56.49
Rotatable Bonds
3
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