Geometry & MOs

Info

ID:	173109
PubChem CID:	75597558
Reduced:	N2O4C23H31 (1)
Stoich.:	A2B4C23D31 (1)
Weight, g/mol:	288.158626
ΔH_f, kcal/mol:	-114.36
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752112
Charge, e:	0

Chem-info

IUPAC name:

2-amino-N-[1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]propanamide

Drug info:

PubChemData

Smile

CCC1C[N+]2(CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O)C

DOS

IR

Vibrations