Geometry & MOs

Info

ID:	30877
PubChem CID:	842094
Reduced:	NO5C18H21 (1)
Stoich.:	AB5C18D21 (1)
Weight, g/mol:	331.141973
ΔH_f, kcal/mol:	-186.78
Dipole, Da:	5.89
IP(EA), eV:	-8.99(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6S)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C[C@H]([C@@H](C1)C(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)O)C

DOS

IR

Vibrations