Molecule

ID:38143

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃N₄O₃
Molecular Mass
304.2252496
Exact Mass
304.07832489
Charge
0
InChI
InChI=1S/C9H10N4O.C2HF3O2/c10-4-3-8-12-9(13-14-8)7-2-1-5-11-6-7;3-2(4,5)1(6)7/h1-2,5-6H,3-4,10H2;(H,6,7)
InChIKey
MTBZMBJODDSYIK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.NCCc1onc(n1)c1cccnc1
Isomeric Smiles
o1c(CCN)nc(n1)c1cccnc1.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6847632
LogD (pH = 7.4)
-1.3597536
Log P
0.40449932
Molar Refractivity
62.4281
Polarizability
19.95539
Polar Surface Area
77.83
Rotatable Bonds
4
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
Molecule Details
References
Bioactivity
Navigation