Geometry & MOs

Info

ID:	218816
PubChem CID:	85090020
Reduced:	SN3O5C27H35 (1)
Stoich.:	AB3C5D27E35 (1)
Weight, g/mol:	513.16079
ΔH_f, kcal/mol:	-141.33
Dipole, Da:	8.86
IP(EA), eV:	-8.55(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(anthracen-9-ylmethyl)-6-chloro-4-cyclopropyl-4-(2-pyridin-4-ylethynyl)-3H-quinazolin-2-one

Drug info:

PubChemData

Smile

CCC12CCCN3C1C4=C(CC3)C5=C(N4C(=C2)C(=O)OCC=C)C=CC(=C5)S(=O)(=O)NCCCOC

DOS

IR

Vibrations