Geometry & MOs

Info

ID:	378829
PubChem CID:	134224930
Reduced:	N3C8H8 (2)
Stoich.:	A3B8C8 (2)
Weight, g/mol:	374.172939
ΔH_f, kcal/mol:	110.13
Dipole, Da:	3.98
IP(EA), eV:	-8.85(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R,4S)-2-tert-butyl-4-(3-methyl-3-phenylmethoxybut-1-ynyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid

Drug info:

PubChemData

Smile

CCC(C)(C#N)NC1=NC(=NC=C1)C2=C3C=CNC3=NC=C2

DOS

IR

Vibrations