Geometry & MOs

Info

ID:	327301
PubChem CID:	126689454
Reduced:	SN3O6C26H27 (1)
Stoich.:	AB3C6D26E27 (1)
Weight, g/mol:	465.136985
ΔH_f, kcal/mol:	-104.34
Dipole, Da:	3.53
IP(EA), eV:	-9.25(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-4-(7-ethynyl-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

Drug info:

PubChemData

Smile

CC(CCN1C=NC2=C(C1=O)C=CC(=C2)C#CC3=CC=C(C=C3)C4(CC4)CO)(C(=O)NO)S(=O)(=O)C

DOS

IR

Vibrations