Geometry & MOs

Info

ID:	401123
PubChem CID:	135050250
Reduced:	TiN2O3C14H35 (1)
Stoich.:	AB2C3D14E35 (1)
Weight, g/mol:	354.150095
ΔH_f, kcal/mol:	-190.33
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762751
Charge, e:	0

Chem-info

IUPAC name:

2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one

Drug info:

PubChemData

Smile

C/C=C/[N-]N(C)C.CC(C)O.CC(C)O.CC(C)O.[Ti]

DOS

IR

Vibrations