Geometry & MOs

Info

ID:	449041
PubChem CID:	135295476
Reduced:	N2H21C23 (1)
Stoich.:	A2B21C23 (1)
Weight, g/mol:	290.202799
ΔH_f, kcal/mol:	102.27
Dipole, Da:	2.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.029245
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S)-1-[[ethyl(propyl)amino]methylsulfanyl]ethyl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CN1/C(=C/C=CC2=CC=[N+](C3=CC=CC=C23)C)/C=CC4=CC=CC=C41

DOS

IR

Vibrations