Geometry & MOs

Info

ID:

187353

PubChem CID:

77562630

Reduced:

NSO8C19H21 (1)

Stoich.:

ABC8D19E21 (1)

Weight, g/mol:

658.318892

ΔHf, kcal/mol:

-279.32

Dipole, Da:

3.62

IP(EA), eV:

 -9.1(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-cyclohexyl-17-methoxy-3-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),5,7,9,13,15,17-heptaene-9-carboxamide

Drug info:

PubChemData

Smile

CC1=NC2=C(O1)C=CC=C2OC3C(C(C(CS3)(C(=O)C)O)(C(=O)C)O)(C(=O)C)O

DOS

IR

Vibrations