Geometry & MOs

Info

ID:	193481
PubChem CID:	78399235
Reduced:	Cl2N2O5H16C20 (1)
Stoich.:	A2B2C5D16E20 (1)
Weight, g/mol:	349.153875
ΔH_f, kcal/mol:	-103.19
Dipole, Da:	3.39
IP(EA), eV:	-9.2(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene)-3-oxo-4-quinazolin-4-yloxybutanenitrile

Drug info:

PubChemData

Smile

C=C(C(C#N)C(=O)COC(=O)C(OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl)N

DOS

IR

Vibrations