Geometry & MOs

Info

ID:	17100
PubChem CID:	484181
Reduced:	ClN2O2F4H17C22 (1)
Stoich.:	AB2C2D4E17F22 (1)
Weight, g/mol:	452.091468
ΔH_f, kcal/mol:	-176.6
Dipole, Da:	2.63
IP(EA), eV:	-8.55(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-3-[(4-amino-3-fluorophenyl)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)F)C(F)(F)F

DOS

IR

Vibrations