Geometry & MOs

Info

ID:	421459
PubChem CID:	135116043
Reduced:	O2N5C20H25 (1)
Stoich.:	A2B5C20D25 (1)
Weight, g/mol:	400.145678
ΔH_f, kcal/mol:	-18.61
Dipole, Da:	2.6
IP(EA), eV:	-8.72(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-7-[5-(phenylsulfanylmethyl)furan-2-carbonyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C3=NC=CC(=N3)N)CN(C1=O)CC4=CC=CC=C4

DOS

IR

Vibrations