Geometry & MOs

Info

ID:	183022
PubChem CID:	76969976
Reduced:	ON2Cl5H7C9 (1)
Stoich.:	AB2C5D7E9 (1)
Weight, g/mol:	1507.7027
ΔH_f, kcal/mol:	-49.54
Dipole, Da:	3.53
IP(EA), eV:	-9.07(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[(2R)-3-[N-acetyl-3,5-bis[[(2R)-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N-[(2S)-2,3-dihydroxypropyl]-3-N-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide

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(=C(C=C1N[C@H](C(Cl)(Cl)Cl)NC=O)Cl)Cl

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(=C(C=C1N[C@H](C(Cl)(Cl)Cl)NC=O)Cl)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):