Geometry & MOs

Info

ID:	214936
PubChem CID:	85083885
Reduced:	ClF2N3O6H26C34 (1)
Stoich.:	AB2C3D6E26F34 (1)
Weight, g/mol:	646.282506
ΔH_f, kcal/mol:	-217.15
Dipole, Da:	8.22
IP(EA), eV:	-9.65(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[4-(1-ethylsulfanylethyl)-3-methyl-5-oxopyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic 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

CCC(C(=O)C1=NC2=CC=CC=C2O1)NC(=O)C(CC3=C(C=CC=C3F)F)NC(=O)C4=C(C=C(C=C4)C5=CC=CC=C5Cl)C(=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

CCC(C(=O)C1=NC2=CC=CC=C2O1)NC(=O)C(CC3=C(C=CC=C3F)F)NC(=O)C4=C(C=C(C=C4)C5=CC=CC=C5Cl)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):