Geometry & MOs

Info

ID:	138003
PubChem CID:	52298555
Reduced:	NO4C19H25 (1)
Stoich.:	AB4C19D25 (1)
Weight, g/mol:	379.16444
ΔH_f, kcal/mol:	-184.33
Dipole, Da:	3.79
IP(EA), eV:	-8.65(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)OC[C@H](CN2C(=O)CC3(C2=O)CCCC3)O)C

DOS

IR

Vibrations