Geometry & MOs

Info

ID:	392934
PubChem CID:	135018574
Reduced:	N2O8H21C23 (1)
Stoich.:	A2B8C21D23 (1)
Weight, g/mol:	370.080101
ΔH_f, kcal/mol:	-215.41
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090039
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,4S)-11-diazonio-1,2,3,4,10-pentahydroxy-2-methyl-9-oxo-3,4-dihydro-1H-benzo[b]fluoren-5-olate

Drug info:

PubChemData

Smile

CC1(OC2C3=C(C(=O)[C@@H](C2(O1)C)O)C4=C(C5=C(C(=CC=C5)OCOC)C(=O)C4=C3[N+]#N)O)C

DOS

IR

Vibrations