Geometry & MOs

Info

ID:	37928
PubChem CID:	8025582
Reduced:	SN2O6C20H20 (1)
Stoich.:	AB2C6D20E20 (1)
Weight, g/mol:	298.122989
ΔH_f, kcal/mol:	-174.03
Dipole, Da:	6.09
IP(EA), eV:	-8.48(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C(=O)OCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2)OC)OC

DOS

IR

Vibrations