Geometry & MOs

Info

ID:	136127
PubChem CID:	51984387
Reduced:	ON2C18H29 (1)
Stoich.:	AB2C18D29 (1)
Weight, g/mol:	264.158626
ΔH_f, kcal/mol:	-50.2
Dipole, Da:	2.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.124733
Charge, e:	0

Chem-info

IUPAC name:

3-nitro-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridin-4-amine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@H](CNC(=O)C(C)(C)C)[NH+]2CCCC2

DOS

IR

Vibrations