Geometry & MOs

Info

ID:	177853
PubChem CID:	76243510
Reduced:	N3O8C24H25 (1)
Stoich.:	A3B8C24D25 (1)
Weight, g/mol:	478.215095
ΔH_f, kcal/mol:	-183.47
Dipole, Da:	6.74
IP(EA), eV:	-9.14(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-cyanocycloheptyl)-2-[[5-indol-3-ylidene-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=C(C=C(C=C3)C=CC(=O)OC)OC)[N+](=O)[O-]

DOS

IR

Vibrations