Geometry & MOs

Info

ID:	41628
PubChem CID:	8146630
Reduced:	SN2C8H9 (2)
Stoich.:	AB2C8D9 (2)
Weight, g/mol:	326.174276
ΔH_f, kcal/mol:	119.27
Dipole, Da:	8.26
IP(EA), eV:	-8.23(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CCN(CC1=CC=CC=C1)CN2C(=S)N=C(N2)C3=CC=CS3

DOS

IR

Vibrations