Geometry & MOs

Info

ID:	139298
PubChem CID:	52505650
Reduced:	O2N5C19H30 (1)
Stoich.:	A2B5C19D30 (1)
Weight, g/mol:	412.115401
ΔH_f, kcal/mol:	-25.87
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752210
Charge, e:	1

Chem-info

IUPAC name:

N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-1-ium-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=NC=C(C=C2)CNC(=O)CCCNC(=O)C3CC3

DOS

IR

Vibrations