Geometry & MOs

Info

ID:	17099
PubChem CID:	484180
Reduced:	ClN2O2F3H18C22 (1)
Stoich.:	AB2C2D3E18F22 (1)
Weight, g/mol:	434.10089
ΔH_f, kcal/mol:	-131.5
Dipole, Da:	2.36
IP(EA), eV:	-8.47(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-3-[(4-aminophenyl)methoxy]-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Drug info:

PubChemData

Smile

C1CC1C#C[C@@]2([C@H](C(=O)NC3=C2C=C(C=C3)Cl)OCC4=CC=C(C=C4)N)C(F)(F)F

DOS

IR

Vibrations