Geometry & MOs

Info

ID:

84219

PubChem CID:

49865057

Reduced:

ClNOC11H12 (3)

Stoich.:

ABCD11E12 (3)

Weight, g/mol:

666.148877

ΔHf, kcal/mol:

-61.76

Dipole, Da:

9.35

IP(EA), eV:

 -8.86(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-(aminomethyl)-N-[[2-chloro-5-(2-methylsulfonylethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)OCCOC2=CC=C(C=C2)C[C@H](CN)C(=O)N(CC3=C(C=CC(=C3)CCCC#N)Cl)C4CC4)Cl

DOS

IR

Vibrations