Geometry & MOs

Info

ID:	133302
PubChem CID:	51505550
Reduced:	SO3N4C21H29 (1)
Stoich.:	AB3C4D21E29 (1)
Weight, g/mol:	432.105647
ΔH_f, kcal/mol:	-77.07
Dipole, Da:	2.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763790
Charge, e:	0

Chem-info

IUPAC name:

1-hydroxy-3-(hydroxymethyl)-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)NC(=O)C[NH+]2CCC3(CC2)C[C@@H](C4=C(O3)C=C(C(=C4)C)C)O

DOS

IR

Vibrations