Geometry & MOs

Info

ID:	443791
PubChem CID:	135259995
Reduced:	N3O3C28H35 (1)
Stoich.:	A3B3C28D35 (1)
Weight, g/mol:	225.045964
ΔH_f, kcal/mol:	-78.59
Dipole, Da:	7.34
IP(EA), eV:	-8.88(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-cyano-3-methylphenyl)ethanesulfonic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)/C=C/C(=O)O)C)C(=O)C3=CC=CC(=C3)CN4CCCC4

DOS

IR

Vibrations