Geometry & MOs

Info

ID:	316198
PubChem CID:	126630349
Reduced:	SN5O6C17H25 (1)
Stoich.:	AB5C6D17E25 (1)
Weight, g/mol:	267.98474
ΔH_f, kcal/mol:	-214.5
Dipole, Da:	6.55
IP(EA), eV:	-8.05(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-bromo-2-[(1R)-1-hydroxyethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=C)SC3=C2N=C(N=C3OC)N)O)O)N

DOS

IR

Vibrations