Geometry & MOs

Info

ID:	46855
PubChem CID:	10527914
Reduced:	O4N5C25H25 (1)
Stoich.:	A4B5C25D25 (1)
Weight, g/mol:	459.201888
ΔH_f, kcal/mol:	-76.89
Dipole, Da:	5.17
IP(EA), eV:	-8.78(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-phenylpyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

CCC1=C2C(=NC(=NC2=NC=C1CC(C3=CC=C(C4=CC=CC=C43)C(=O)OC)C(=O)OC)N)N

DOS

IR

Vibrations