Molecule

ID:127463

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉F₃N₄O
Molecular Mass
316.3220696
Exact Mass
316.15109591
Charge
0
InChI
InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)
InChIKey
CHQKHXJPWDSTPY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
C1CN(CCN1CCNC(=O)N)c1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.261013
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.046587333
LogD (pH = 7.4)
1.3393564
Log P
1.494575
Molar Refractivity
78.5807
Polarizability
28.637669
Polar Surface Area
61.6
Rotatable Bonds
5
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
References
Bioactivity
Navigation