Geometry & MOs

Info

ID:

233117

PubChem CID:

87692428

Reduced:

N6O9C41H60 (1)

Stoich.:

A6B9C41D60 (1)

Weight, g/mol:

780.442178

ΔHf, kcal/mol:

-273.59

Dipole, Da:

7.8

IP(EA), eV:

 -8.29(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]piperidin-1-yl]-1-nitrooxy-3-oxopropyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C=CC(=C2)C[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NC3CCN(CC3)C(C=O)C4=C(C=CC=C4C(=O)O)CO[N+](=O)[O-])O)N)C(C)C)CCCOC

DOS

IR

Vibrations