Geometry & MOs

Info

ID:

169034

PubChem CID:

75057620

Reduced:

N12O16C65H76 (1)

Stoich.:

A12B16C65D76 (1)

Weight, g/mol:

593.249034

ΔHf, kcal/mol:

-624.98

Dipole, Da:

12.2

IP(EA), eV:

 -8.79(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[[5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-chloro-6-fluorophenyl]-2-piperidin-1-ylacetamide

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CCC(=O)N)N)O

DOS

IR

Vibrations