Geometry & MOs

Info

ID:	159264
PubChem CID:	57269365
Reduced:	N3O8C29H49 (1)
Stoich.:	A3B8C29D49 (1)
Weight, g/mol:	1097.897136
ΔH_f, kcal/mol:	-381.51
Dipole, Da:	4.99
IP(EA), eV:	-9.38(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-chloro-6-[4-[2-[4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic 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

CCOC(OC)O[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](CNCNC(=O)OCC2=CC=CC=C2)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

CCOC(OC)O[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](CNCNC(=O)OCC2=CC=CC=C2)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):