Geometry & MOs

Info

ID:	272
PubChem CID:	2472
Reduced:	O3N5C19H27 (1)
Stoich.:	A3B5C19D27 (1)
Weight, g/mol:	373.21139
ΔH_f, kcal/mol:	-79.66
Dipole, Da:	3.09
IP(EA), eV:	-8.01(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

DOS

IR

Vibrations