Geometry & MOs

Info

ID:	178567
PubChem CID:	76350291
Reduced:	NSO3H13C15 (1)
Stoich.:	ABC3D13E15 (1)
Weight, g/mol:	489.285223
ΔH_f, kcal/mol:	-34.47
Dipole, Da:	8.76
IP(EA), eV:	-8.99(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)piperazin-1-yl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide

Drug info:

PubChemData

Smile

C=CCOC1=CC=C(C=C1)C=CC2=NC=C(S2)C(=O)O

DOS

IR

Vibrations