Geometry & MOs

Info

ID:

132940

PubChem CID:

51448981

Reduced:

N2O6C31H39 (1)

Stoich.:

A2B6C31D39 (1)

Weight, g/mol:

473.158469

ΔHf, kcal/mol:

-189.35

Dipole, Da:

6.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757165

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-(difluoromethoxy)phenyl]-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@]2(C)O)CCC4=C/C(=N\OCC(=O)N[C@@H]([C@@H](C5=CC=CC=C5)O)C(=O)[O-])/C=C[C@]34C

DOS

IR

Vibrations