Geometry & MOs

Info

ID:	184500
PubChem CID:	77169697
Reduced:	PF3O5N7C21H23 (1)
Stoich.:	AB3C5D7E21F23 (1)
Weight, g/mol:	421.295394
ΔH_f, kcal/mol:	-315.68
Dipole, Da:	6.07
IP(EA), eV:	-9.63(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-methyl-2-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine

Drug info:

PubChemData

Smile

CCCC(N1C2C(NC(NC2=O)C#N)N=C1C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F)OP(=O)(O)O

DOS

IR

Vibrations