Geometry & MOs

Info

ID:	427797
PubChem CID:	135163083
Reduced:	O2H12C13 (2)
Stoich.:	A2B12C13 (2)
Weight, g/mol:	186.107836
ΔH_f, kcal/mol:	-100.6
Dipole, Da:	3.26
IP(EA), eV:	-8.91(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[c]thiocin-8-ol

Drug info:

PubChemData

Smile

CCC(=O)OC1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC=C(C=C3)OC(=O)C(=C)C)C

DOS

IR

Vibrations