Geometry & MOs

Info

ID:	61250
PubChem CID:	26707416
Reduced:	ClO2N6H23C26 (1)
Stoich.:	AB2C6D23E26 (1)
Weight, g/mol:	461.161853
ΔH_f, kcal/mol:	52.98
Dipole, Da:	8.22
IP(EA), eV:	-9.43(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzylpyrazol-4-yl)-N-[(7-chloro-4-oxo-1H-quinazolin-2-yl)methyl]-N-propylprop-2-enamide

Drug info:

PubChemData

Smile

CCCN(CC1=NC(=O)C2=C(N1)C=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)CN4C5=CC=CC=C5N=N4

DOS

IR

Vibrations