Geometry & MOs

Info

ID:	188325
PubChem CID:	77700109
Reduced:	BrSN2O2C23H28 (1)
Stoich.:	ABC2D2E23F28 (1)
Weight, g/mol:	496.283826
ΔH_f, kcal/mol:	14.31
Dipole, Da:	1.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751722
Charge, e:	0

Chem-info

IUPAC name:

4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[(2-phenylmethoxycyclohexyl)amino]benzonitrile

Drug info:

PubChemData

Smile

C1CC1C[N+]23CCC(CC2)C(C3)OC(=O)N(CC4=CC=C(S4)Br)C5=CC=CC=C5

DOS

IR

Vibrations