Geometry & MOs

Info

ID:	149122
PubChem CID:	53788794
Reduced:	NSO2C7H11 (1)
Stoich.:	ABC2D7E11 (1)
Weight, g/mol:	477.201219
ΔH_f, kcal/mol:	-75.89
Dipole, Da:	2.74
IP(EA), eV:	-9.31(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate

Drug info:

PubChemData

Smile

CC1(CN2[C@H](CC2=O)SC1)O

DOS

IR

Vibrations