Geometry & MOs

Info

ID:	382883
PubChem CID:	134974291
Reduced:	TiO2H17C21 (1)
Stoich.:	AB2C17D21 (1)
Weight, g/mol:	206.13068
ΔH_f, kcal/mol:	5.57
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.406422
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S)-2,2-dimethyl-3-phenylbutanoate

Drug info:

PubChemData

Smile

[CH3-].C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O.[Ti]

DOS

IR

Vibrations