Geometry & MOs

Info

ID:

40981

PubChem CID:

8145060

Reduced:

FSO2N4C18H24 (1)

Stoich.:

ABC2D4E18F24 (1)

Weight, g/mol:

322.113984

ΔHf, kcal/mol:

-59.12

Dipole, Da:

4.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.804657

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S)-1-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)F)C

DOS

IR

Vibrations