Geometry & MOs

Info

ID:	177666
PubChem CID:	76210749
Reduced:	BrO2N3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	309.03644
ΔH_f, kcal/mol:	-30.43
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775616
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)[N+](=NC1=O)CC2=C(C=C(C=C2)N)Br)C

DOS

IR

Vibrations