Geometry & MOs

Info

ID:	38658
PubChem CID:	8137357
Reduced:	O2F3N4C17H22 (1)
Stoich.:	A2B3C4D17E22 (1)
Weight, g/mol:	292.097855
ΔH_f, kcal/mol:	-206.91
Dipole, Da:	6.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.969619
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-chloro-4-methylphenyl)-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CC1NC(=O)CNC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

DOS

IR

Vibrations