Geometry & MOs

Info

ID:	176675
PubChem CID:	76081750
Reduced:	NOC7H8 (4)
Stoich.:	ABC7D8 (4)
Weight, g/mol:	454.148381
ΔH_f, kcal/mol:	-106.42
Dipole, Da:	2.37
IP(EA), eV:	-8.29(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[3-hydroxy-2-[3-hydroxy-4-(4-methoxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CN=C(O1)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations