Geometry & MOs

Info

ID:	404622
PubChem CID:	135067956
Reduced:	BrN2O2C24H25 (1)
Stoich.:	AB2C2D24E25 (1)
Weight, g/mol:	428.253589
ΔH_f, kcal/mol:	58.97
Dipole, Da:	3.77
IP(EA), eV:	-8.57(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[2-(2-acetylanilino)-2-(1-cyclohexyltetrazol-5-yl)ethyl]carbamate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2[C@H](N3C4[C@@H](CC=CC4CC3=N2)Br)C5=CC=C(C=C5)OC

DOS

IR

Vibrations