Geometry & MOs

Info

ID:	329336
PubChem CID:	126734917
Reduced:	NH4C7 (8)
Stoich.:	AB4C7 (8)
Weight, g/mol:	129.078979
ΔH_f, kcal/mol:	394.47
Dipole, Da:	6.76
IP(EA), eV:	-7.9(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,5S)-5-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=C(C=C(C=C6C#N)C7=CC=C(C=C7)C8=CC(=NC(=N8)C9=CC=CC=C9C#N)C1=CC=CC=C1C#N)C#N

DOS

IR

Vibrations