Geometry & MOs

Info

ID:	416229
PubChem CID:	135089239
Reduced:	NO3C25H31 (1)
Stoich.:	AB3C25D31 (1)
Weight, g/mol:	398.195405
ΔH_f, kcal/mol:	-70.68
Dipole, Da:	4.42
IP(EA), eV:	-8.15(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-7-[4-(4-oxoquinazolin-3-yl)butanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CN2C[C@H]3CCC[C@@]([C@H]3C2)(C4=CC=CC=C4)O)OCC=C

DOS

IR

Vibrations