Geometry & MOs

Info

ID:	127373
PubChem CID:	51000661
Reduced:	NO2S2H17C19 (1)
Stoich.:	AB2C2D17E19 (1)
Weight, g/mol:	424.211055
ΔH_f, kcal/mol:	11.57
Dipole, Da:	2.81
IP(EA), eV:	-8.82(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,7-dimethoxy-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]chromen-4-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(C1=O)C2=CC=CC=C2)SSC3=CC=CC=N3

DOS

IR

Vibrations