Geometry & MOs

Info

ID:

82508

PubChem CID:

49856116

Reduced:

ClNO2C19H19 (2)

Stoich.:

ABC2D19E19 (2)

Weight, g/mol:

813.346398

ΔHf, kcal/mol:

-83.76

Dipole, Da:

2.85

IP(EA), eV:

 -8.5(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5S)-3-benzyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-9-[(1R)-1-phenylethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)OCCOC2=CC=C(C=C2)C3=C([C@H]4CN(C[C@@H](C3)N4[C@H](C)C5=CC=CC=C5)CC6=CC=CC=C6)C(=O)O)Cl

DOS

IR

Vibrations