Geometry & MOs

Info

ID:

162525

PubChem CID:

57394946

Reduced:

ClN4O12C49H81 (1)

Stoich.:

AB4C12D49E81 (1)

Weight, g/mol:

297.16079

ΔHf, kcal/mol:

-586.5

Dipole, Da:

4.13

IP(EA), eV:

 -8.71(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CCCNC4=C5C=C(C=CC5=NC=C4)Cl)O)(C)O)C)C)C)O)(C)O

DOS

IR

Vibrations