Geometry & MOs

Info

ID:	336380
PubChem CID:	127255387
Reduced:	ON4H16C17 (1)
Stoich.:	AB4C16D17 (1)
Weight, g/mol:	402.180424
ΔH_f, kcal/mol:	58.77
Dipole, Da:	3.97
IP(EA), eV:	-8.35(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C=C)N

DOS

IR

Vibrations