Geometry & MOs

Info

ID:	163905
PubChem CID:	74380724
Reduced:	O2N5C26H35 (1)
Stoich.:	A2B5C26D35 (1)
Weight, g/mol:	419.268511
ΔH_f, kcal/mol:	-10.83
Dipole, Da:	4.29
IP(EA), eV:	-8.23(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2C3CC(CCC3NN2)C(=O)NC4=CC=C(C=C4)OCC5=CC=CC=C5

DOS

IR

Vibrations