Geometry & MOs

Info

ID:	176898
PubChem CID:	76108111
Reduced:	ON3H16C18 (1)
Stoich.:	AB3C16D18 (1)
Weight, g/mol:	614.2967
ΔH_f, kcal/mol:	59.29
Dipole, Da:	1.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.214374
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[1-[4-(3-methylphenyl)anilino]-3-tritylsulfanylpropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3C(=N2)C4=CC=CC=C4C=[N+]3C

DOS

IR

Vibrations