Geometry & MOs

Info

ID:	228150
PubChem CID:	87563531
Reduced:	N6C30H41 (1)
Stoich.:	A6B30C41 (1)
Weight, g/mol:	292.153072
ΔH_f, kcal/mol:	89.34
Dipole, Da:	5.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117111
Charge, e:	0

Chem-info

IUPAC name:

6,8-bis(propylsulfanyl)octanoic acid

Drug info:

PubChemData

Smile

C1CCN(CC1)CC2=CC=C(C=C2)C(C3=NN=CN3CC4=CC=CC=C4)[N+]5(CCCC5)C6CCNC6

DOS

IR

Vibrations