Geometry & MOs

Info

ID:	144901
PubChem CID:	53429963
Reduced:	NSO8H11C12 (1)
Stoich.:	ABC8D11E12 (1)
Weight, g/mol:	331.036188
ΔH_f, kcal/mol:	-239.82
Dipole, Da:	5.83
IP(EA), eV:	-8.69(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-(3-methyl-4-methylsulfonyl-2-nitrophenyl)propanedioic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1[N+](=O)[O-])C(C)(C(=O)[O-])C(=O)[O-])S(=O)(=O)C

DOS

IR

Vibrations