Geometry & MOs

Info

ID:	126855
PubChem CID:	50981718
Reduced:	N3O3C18H29 (1)
Stoich.:	A3B3C18D29 (1)
Weight, g/mol:	352.11063
ΔH_f, kcal/mol:	-107.42
Dipole, Da:	2.34
IP(EA), eV:	-8.64(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(benzotriazol-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

Drug info:

PubChemData

Smile

CCC(C(=O)N1CCN(CC1)CCOC)NC2=CC(=CC=C2)OC

DOS

IR

Vibrations