Geometry & MOs

Info

ID:	185203
PubChem CID:	77269369
Reduced:	ClO3N6H25C28 (1)
Stoich.:	AB3C6D25E28 (1)
Weight, g/mol:	588.171038
ΔH_f, kcal/mol:	6.08
Dipole, Da:	6.88
IP(EA), eV:	-8.66(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethylsulfanylquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C=CC(=O)N1CCCC1C(=O)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC=NC=C5)Cl

DOS

IR

Vibrations