Geometry & MOs

Info

ID:	193024
PubChem CID:	78337560
Reduced:	N5O5C24H32 (1)
Stoich.:	A5B5C24D32 (1)
Weight, g/mol:	371.105211
ΔH_f, kcal/mol:	-154.81
Dipole, Da:	1.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.842353
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(6-sulfanylidene-5H-purin-9-yl)pentanoylamino]benzoic acid

Drug info:

PubChemData

Smile

CCCCCOC(=O)CN1C(=O)C2C(=NC(=[N+]3CCOCC3)N2CC4=CC=CC=C4)N(C1=O)C

DOS

IR

Vibrations