Geometry & MOs

Info

ID:	177403
PubChem CID:	76181436
Reduced:	ClN2O6C14H21 (1)
Stoich.:	AB2C6D14E21 (1)
Weight, g/mol:	312.132136
ΔH_f, kcal/mol:	-259.24
Dipole, Da:	8.19
IP(EA), eV:	-8.75(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-aminopropanoyl)-5,7,8-trihydroxy-2a-methyl-2,6,7,8,8a,8b-hexahydroisochromeno[4,3-b]azet-4-one

Drug info:

PubChemData

Smile

CC(C(=O)N1CC2(C1C3C(C(CC(=C3C(=O)O2)O)O)O)C)[NH3+].[Cl-]

DOS

IR

Vibrations