Geometry & MOs

Info

ID:

327640

PubChem CID:

126690592

Reduced:

N4O6C39H42 (1)

Stoich.:

A4B6C39D42 (1)

Weight, g/mol:

825.428834

ΔHf, kcal/mol:

-148.14

Dipole, Da:

6.11

IP(EA), eV:

 -8.95(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[4-[[2-[4-hydroxy-2-(trifluoromethyl)cyclohex-3-en-1-yl]acetyl]amino]cyclohexa-1,3-diene-1-carbonyl]-[[4-[5-[4-(4-methylcyclohex-2-en-1-yl)cyclohex-2-en-1-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexa-1,3-dien-1-yl]methyl]amino]acetyl]amino]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CC=C(C=C2)C3NC(NO3)C4=CC=C(C=C4)CN(CC(=O)O)C(=O)C5CCN(CC5)C(=O)CCC6=CC=C(C=C6)O

DOS

IR

Vibrations