Geometry & MOs

Info

ID:	17065
PubChem CID:	483002
Reduced:	S2N8O13H22C33 (1)
Stoich.:	A2B8C13D22E33 (1)
Weight, g/mol:	802.074775
ΔH_f, kcal/mol:	-160.1
Dipole, Da:	5.57
IP(EA), eV:	-9.38(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxy-7-[[5-hydroxy-6-[(3-nitrophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(3-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=CC=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=CC=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):