Geometry & MOs

Info

ID:	148358
PubChem CID:	53788020
Reduced:	SN3O6C25H39 (1)
Stoich.:	AB3C6D25E39 (1)
Weight, g/mol:	541.13247
ΔH_f, kcal/mol:	-265.2
Dipole, Da:	4.3
IP(EA), eV:	-9.28(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-ethylamino]acetate

Drug info:

PubChemData

Smile

COCCCNS(=O)(=O)C1CCC2C(C1)CC3C(N2)C4C(C(C3=O)N)C(=O)C5CCCCC5C4=O

DOS

IR

Vibrations