Geometry & MOs

Info

ID:	193134
PubChem CID:	78349442
Reduced:	N2O3C10H10 (2)
Stoich.:	A2B3C10D10 (2)
Weight, g/mol:	656.270228
ΔH_f, kcal/mol:	-157.32
Dipole, Da:	3.68
IP(EA), eV:	-7.44(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[[3-(2-carboxyethyl)-4-methyl-5-[[4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[3-methyl-5-oxo-4-(1-sulfanylethyl)-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-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

CN1C(=O)C2C(=C3C(=O)N(C(=O)[N+](=C3OC)C)C)C4=CC=CC=C4OC2=[N+](C1=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

CN1C(=O)C2C(=C3C(=O)N(C(=O)[N+](=C3OC)C)C)C4=CC=CC=C4OC2=[N+](C1=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):