Geometry & MOs

Info

ID:	399903
PubChem CID:	135043684
Reduced:	NOC10H14 (1)
Stoich.:	ABC10D14 (1)
Weight, g/mol:	398.074343
ΔH_f, kcal/mol:	-29.04
Dipole, Da:	3.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754890
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-methylphenyl] acetate

Drug info:

PubChemData

Smile

CC1(CC=C2C[CH+]CN2C1=O)C

DOS

IR

Vibrations