Geometry & MOs

Info

ID:	222078
PubChem CID:	85293808
Reduced:	PO2H28C30 (1)
Stoich.:	AB2C28D30 (1)
Weight, g/mol:	533.248563
ΔH_f, kcal/mol:	4.06
Dipole, Da:	8.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.052349
Charge, e:	0

Chem-info

IUPAC name:

2-[12-benzyl-9-butan-2-yl-3-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC(=O)C=C(C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations