Geometry & MOs

Info

ID:	219510
PubChem CID:	85148777
Reduced:	N2O5H27C32 (1)
Stoich.:	A2B5C27D32 (1)
Weight, g/mol:	519.225702
ΔH_f, kcal/mol:	-19.14
Dipole, Da:	6.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120782
Charge, e:	0

Chem-info

IUPAC name:

5-(2-carboxyethylamino)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2[N+](=C1C=C3C(=O)C(C3=O)C=C4C(=O)C(C4=O)C=C5N(C=C(O5)C6=CC=CC=C6)C)C)C

DOS

IR

Vibrations