Geometry & MOs

Info

ID:	141163
PubChem CID:	52828908
Reduced:	ClFSN2O5H17C18 (1)
Stoich.:	ABCD2E5F17G18 (1)
Weight, g/mol:	391.156577
ΔH_f, kcal/mol:	-154.96
Dipole, Da:	3.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.080339
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-oxan-2-yl]oxy-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

Drug info:

PubChemData

Smile

C1CCO[C@H](C1)ONC(=O)C2=C(C=CC(=C2)S(=O)(=O)[N-]C3=CC=C(C=C3)F)Cl

DOS

IR

Vibrations