Geometry & MOs

Info

ID:

84676

PubChem CID:

49869287

Reduced:

N7O7C44H53 (1)

Stoich.:

A7B7C44D53 (1)

Weight, g/mol:

320.129156

ΔHf, kcal/mol:

-239.85

Dipole, Da:

7.65

IP(EA), eV:

 -8.76(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5-chloro-2-methoxyphenyl)-(1,4-diazatricyclo[4.3.1.13,8]undecan-4-yl)methanone

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations