Geometry & MOs

Info

ID:	85818
PubChem CID:	49879531
Reduced:	N2S2F3O3H21C27 (1)
Stoich.:	A2B2C3D3E21F27 (1)
Weight, g/mol:	314.069629
ΔH_f, kcal/mol:	-217.93
Dipole, Da:	8.24
IP(EA), eV:	-8.87(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

[3-(quinazolin-4-ylamino)phenyl] acetate;chloride

Drug info:

PubChemData

Smile

CC1=CC=CC=C1[C@@H]2[C@@H]3[C@H]4C[C@@H]([C@H]3SC5=C2SC(=O)N5)[C@@H]6[C@@H]4C(=O)N(C6=O)C7=CC=CC(=C7)C(F)(F)F

DOS

IR

Vibrations