Geometry & MOs

Info

ID:	303052
PubChem CID:	124489152
Reduced:	NO3C12H17 (1)
Stoich.:	AB3C12D17 (1)
Weight, g/mol:	223.120843
ΔH_f, kcal/mol:	-132.73
Dipole, Da:	8.11
IP(EA), eV:	-9.07(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,5-dimethyl-1-[(3S)-oxan-3-yl]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(N1[C@@H]2CCCOC2)C)C(=O)O

DOS

IR

Vibrations