Geometry & MOs

Info

ID:	31857
PubChem CID:	3721240
Reduced:	NO3H13C14 (1)
Stoich.:	AB3C13D14 (1)
Weight, g/mol:	462.14924
ΔH_f, kcal/mol:	-38.47
Dipole, Da:	3.18
IP(EA), eV:	-9.26(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=C(C#N)C(=O)OCC=C

DOS

IR

Vibrations