Geometry & MOs

Info

ID:	185898
PubChem CID:	77366389
Reduced:	ClN3O14C26H32 (1)
Stoich.:	AB3C14D26E32 (1)
Weight, g/mol:	654.239577
ΔH_f, kcal/mol:	-518.16
Dipole, Da:	11.78
IP(EA), eV:	-9.53(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid;zinc

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(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C(=C2)NC(=O)N3CCOCC3)CCl)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

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(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C(=C2)NC(=O)N3CCOCC3)CCl)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):