Geometry & MOs

Info

ID:	194579
PubChem CID:	78558511
Reduced:	Cl2O3N4H12C16 (1)
Stoich.:	A2B3C4D12E16 (1)
Weight, g/mol:	422.231791
ΔH_f, kcal/mol:	-23.6
Dipole, Da:	1.92
IP(EA), eV:	-9.76(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)C(C#N)C(=O)CN2C(=O)C(=C(C=N2)Cl)Cl

DOS

IR

Vibrations