Geometry & MOs

Info

ID:	244419
PubChem CID:	99350787
Reduced:	O2N3C23H25 (1)
Stoich.:	A2B3C23D25 (1)
Weight, g/mol:	425.158685
ΔH_f, kcal/mol:	-0.25
Dipole, Da:	2.89
IP(EA), eV:	-7.9(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CC[C@@H](C2)CNC(=O)C3=CC(=CC=C3)N4C=CC=C4

DOS

IR

Vibrations