Geometry & MOs

Info

ID:	391749
PubChem CID:	135009198
Reduced:	N3O5H45C52 (1)
Stoich.:	A3B5C45D52 (1)
Weight, g/mol:	654.296796
ΔH_f, kcal/mol:	28.15
Dipole, Da:	5.65
IP(EA), eV:	-8.18(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2[C@H](C(C([C@@H](O2)N3C=C(N=N3)C4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1

DOS

IR

Vibrations