Geometry & MOs

Info

ID:	36510
PubChem CID:	8007735
Reduced:	SO3N4C16H20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	345.18009
ΔH_f, kcal/mol:	-57.8
Dipole, Da:	10.18
IP(EA), eV:	-9.01(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3aR,7aR)-3-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C=N\NC2=NC(=O)[C@H](S2)CC(=O)NCCOC

DOS

IR

Vibrations