Geometry & MOs

Info

ID:	188759
PubChem CID:	77762469
Reduced:	ClN2O9C33H33 (1)
Stoich.:	AB2C9D33E33 (1)
Weight, g/mol:	303.088688
ΔH_f, kcal/mol:	-274.73
Dipole, Da:	13.29
IP(EA), eV:	-8.82(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[7-chloro-2-(1H-imidazol-2-yl)-4-oxo-3,4a,5,7,8,8a-hexahydroquinazolin-6-ylidene]propanenitrile

Drug info:

PubChemData

Smile

CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=CC4=C(C=C3)OC(=C4)C(=O)O)C5=C(C(=CC=C5)OC)OC)CO

DOS

IR

Vibrations