Geometry & MOs

Info

ID:	139429
PubChem CID:	52530127
Reduced:	NSO5C18H29 (1)
Stoich.:	ABC5D18E29 (1)
Weight, g/mol:	398.187995
ΔH_f, kcal/mol:	-222.44
Dipole, Da:	5.22
IP(EA), eV:	-8.29(0.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-fluoro-4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=C(C=C1)OC(C)C)OC)NC(=O)[C@H](C)S(=O)(=O)C(C)C

DOS

IR

Vibrations