Geometry & MOs

Info

ID:	421538
PubChem CID:	135116180
Reduced:	O2N5C17H27 (1)
Stoich.:	A2B5C17D27 (1)
Weight, g/mol:	333.084852
ΔH_f, kcal/mol:	-60.02
Dipole, Da:	7.89
IP(EA), eV:	-8.52(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-3-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

CC1=CN=C(N=C1N(C)C)N2CC[C@]3(CCCN([C@@H]3C2)C)C(=O)O

DOS

IR

Vibrations