Geometry & MOs

Info

ID:	232230
PubChem CID:	87575758
Reduced:	N2F4O6H19C21 (1)
Stoich.:	A2B4C6D19E21 (1)
Weight, g/mol:	245.181336
ΔH_f, kcal/mol:	-327.07
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756167
Charge, e:	0

Chem-info

IUPAC name:

acetonitrile;11-sulfanylundecan-1-ol

Drug info:

PubChemData

Smile

CC1(CC(C[N+](C1)(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O)C3=C(C=C(C=C3)C(F)(F)F)F)C(=O)O

DOS

IR

Vibrations