Geometry & MOs

Info

ID:	138123
PubChem CID:	52316413
Reduced:	N2O9C18H26 (1)
Stoich.:	A2B9C18D26 (1)
Weight, g/mol:	274.141638
ΔH_f, kcal/mol:	-397.88
Dipole, Da:	12.42
IP(EA), eV:	-9.4(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S,5R,6R,7S,8R)-1-methoxy-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-5,6,7,8-tetrol

Drug info:

PubChemData

Smile

C[C@H](C([C@H](C)O)(C(=O)OCC1=C(C=CC(=C1)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O)O

DOS

IR

Vibrations