Geometry & MOs

Info

ID:

233390

PubChem CID:

89854990

Reduced:

N6O26C47H77 (1)

Stoich.:

A6B26C47D77 (1)

Weight, g/mol:

510.201553

ΔHf, kcal/mol:

-1007.64

Dipole, Da:

16.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.758840

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-[3-[(3-oxo-1H-isoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCC(C(=O)O)OC(=O)C(OCC[N+](C)(C)C)OC(=O)CC(C)OC(=O)C(OCC[N+](C)(C)C)OC(=O)CC(CC(=O)OC1=CN(C(=N1)N)C)(C(=O)O)OC(=O)C(OCC[N+](C)(C)C)OC(=O)CC(CC(=O)OCC)(C(=O)O)O

DOS

IR

Vibrations