Geometry & MOs

Info

ID:	42486
PubChem CID:	8149611
Reduced:	SN2O3C15H16 (1)
Stoich.:	AB2C3D15E16 (1)
Weight, g/mol:	403.16444
ΔH_f, kcal/mol:	-83.15
Dipole, Da:	3.79
IP(EA), eV:	-8.9(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

Drug info:

PubChemData

Smile

CCOC(=O)CC1=C(N=C(S1)NC(=O)C)C2=CC=CC=C2

DOS

IR

Vibrations