Geometry & MOs

Info

ID:	165063
PubChem CID:	74492344
Reduced:	N3O4C23H36 (1)
Stoich.:	A3B4C23D36 (1)
Weight, g/mol:	419.167235
ΔH_f, kcal/mol:	-143.16
Dipole, Da:	4.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753224
Charge, e:	1

Chem-info

IUPAC name:

2-(4-chlorophenyl)ethyl-[1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]azanium

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)N(C(=O)C12CC[NH+](CC2)C(C)COC)CC3=CC=C(C=C3)OC

DOS

IR

Vibrations