Geometry & MOs

Info

ID:	230109
PubChem CID:	87570233
Reduced:	N2O11H20C21 (1)
Stoich.:	A2B11C20D21 (1)
Weight, g/mol:	670.402713
ΔH_f, kcal/mol:	-235.11
Dipole, Da:	1.24
IP(EA), eV:	-9.52(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,12-bis[2-(dimethylamino)ethylamino]-6-[(Z)-N'-[2-(dimethylamino)ethylamino]carbamimidoyl]-3-[[2-(dimethylamino)ethylamino]carbamoyl]-9,11-dioxo-10-azatricyclo[6.3.2.02,7]trideca-1(12),2(7),3,5,8(13)-pentaene-4-carboxylic 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

CC(COC(=O)OCC(C)C1=CC2=C(C=C1[N+](=O)[O-])OCO2)C3=CC4=C(C=C3[N+](=O)[O-])OCO4

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

CC(COC(=O)OCC(C)C1=CC2=C(C=C1[N+](=O)[O-])OCO2)C3=CC4=C(C=C3[N+](=O)[O-])OCO4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):