Geometry & MOs

Info

ID:	148666
PubChem CID:	53788334
Reduced:	NSO5C31H39 (1)
Stoich.:	ABC5D31E39 (1)
Weight, g/mol:	371.19574
ΔH_f, kcal/mol:	-163.81
Dipole, Da:	6.21
IP(EA), eV:	-8.9(-0.67)
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]but-2-en-1-one

Drug info:

PubChemData

Smile

CCOC(=O)C=C(C)C1=CC=C(S1)CCC(C)N(CCC2=CC=CC=C2O)C[C@H](COC3=CC=CC=C3)O

DOS

IR

Vibrations