Geometry & MOs

Info

ID:	165285
PubChem CID:	74526591
Reduced:	S2N4O4H14C17 (1)
Stoich.:	A2B4C4D14E17 (1)
Weight, g/mol:	362.243024
ΔH_f, kcal/mol:	8.5
Dipole, Da:	5.76
IP(EA), eV:	-8.94(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-6-methyl-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2=NOC(=N2)CSC3=NC(=O)C4C(=N3)C=CS4)OC

DOS

IR

Vibrations