Geometry & MOs

Info

ID:	173689
PubChem CID:	75669402
Reduced:	BrSN2O5H17C20 (1)
Stoich.:	ABC2D5E17F20 (1)
Weight, g/mol:	396.276336
ΔH_f, kcal/mol:	-35.82
Dipole, Da:	6.77
IP(EA), eV:	-9.17(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-(2-phenylethyl)azanium

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)CC1=NC(=O)C(=CC2=CC=C(O2)C3=C(C=C(C=C3)[N+](=O)[O-])Br)S1

DOS

IR

Vibrations