Geometry & MOs

Info

ID:	44086
PubChem CID:	10500671
Reduced:	NSO4C21H29 (1)
Stoich.:	ABC4D21E29 (1)
Weight, g/mol:	391.18173
ΔH_f, kcal/mol:	-140.64
Dipole, Da:	7.51
IP(EA), eV:	-8.58(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S,6S)-3-(acetylsulfanylmethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6-carboxylate

Drug info:

PubChemData

Smile

CCN(CC)CCOC1=CC=C(C=C1)CCOS(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations