Geometry & MOs

Info

ID:	138629
PubChem CID:	52398577
Reduced:	N2O3C25H35 (1)
Stoich.:	A2B3C25D35 (1)
Weight, g/mol:	273.147727
ΔH_f, kcal/mol:	-8.25
Dipole, Da:	3.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754787
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-hydroxybutan-2-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

C[NH+](C[C@H](COC1=CC=CC(=C1)CN(CC#C)CC2=CC=CO2)O)C3CCCCC3

DOS

IR

Vibrations