Geometry & MOs

Info

ID:	41586
PubChem CID:	8146403
Reduced:	SN3O5C19H26 (1)
Stoich.:	AB3C5D19E26 (1)
Weight, g/mol:	272.073182
ΔH_f, kcal/mol:	-121.49
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794124
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCC[NH+](C1)CN2C(=S)OC(=N2)COC3=CC=C(C=C3)OC

DOS

IR

Vibrations