Geometry & MOs

Info

ID:	342457
PubChem CID:	127265612
Reduced:	ClN4H11C16 (1)
Stoich.:	AB4C11D16 (1)
Weight, g/mol:	334.142976
ΔH_f, kcal/mol:	116.69
Dipole, Da:	1.72
IP(EA), eV:	-9.4(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC=C(C=N2)C=CC3=NC=NC=C3)Cl

DOS

IR

Vibrations