Geometry & MOs

Info

ID:	419977
PubChem CID:	135110476
Reduced:	SN2O5C18H28 (1)
Stoich.:	AB2C5D18E28 (1)
Weight, g/mol:	305.089937
ΔH_f, kcal/mol:	-216.41
Dipole, Da:	6.46
IP(EA), eV:	-9.86(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-3-[4-(hydroxymethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NCCCNC(=O)[C@@H]2CC[C@@H]([C@@H](C2)OC)O

DOS

IR

Vibrations