Geometry & MOs

Info

ID:	328768
PubChem CID:	126727579
Reduced:	N4O4C31H36 (1)
Stoich.:	A4B4C31D36 (1)
Weight, g/mol:	270.038437
ΔH_f, kcal/mol:	-57.06
Dipole, Da:	3.21
IP(EA), eV:	-8.49(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-oxopropylsulfanylmethyl)phenyl]sulfanylacetic acid

Drug info:

PubChemData

Smile

CC1(C=C(C(=CC1=C)OC)OC)C(/N=C\N)OC2=CC=CC(=C2)NC(=O)CCC3=CC(=CC=C3)C(C)(C)C#N

DOS

IR

Vibrations