Geometry & MOs

Info

ID:	191010
PubChem CID:	78092918
Reduced:	N2O3S3C14H18 (1)
Stoich.:	A2B3C3D14E18 (1)
Weight, g/mol:	527.13322
ΔH_f, kcal/mol:	-12.78
Dipole, Da:	3.77
IP(EA), eV:	-8.98(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

Drug info:

PubChemData

Smile

CCSC1=NC(C(=O)S1)(C(C)C)C(C[N+](=O)[O-])C2=CC=CS2

DOS

IR

Vibrations