Geometry & MOs

Info

ID:	163904
PubChem CID:	74380721
Reduced:	O5N9C36H47 (1)
Stoich.:	A5B9C36D47 (1)
Weight, g/mol:	449.279075
ΔH_f, kcal/mol:	-173.03
Dipole, Da:	3.64
IP(EA), eV:	-8.99(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCN=C(N)N)C(=O)N)N

DOS

IR

Vibrations