Geometry & MOs

Info

ID:

436961

PubChem CID:

135213349

Reduced:

ClPO5N7C46H53 (1)

Stoich.:

ABC5D7E46F53 (1)

Weight, g/mol:

329.118257

ΔHf, kcal/mol:

-63.86

Dipole, Da:

4.06

IP(EA), eV:

 -8.29(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (11R,12S)-7-chloro-11-methyl-3-azatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate

Drug info:

PubChemData

Smile

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)C5=CC(=C(C=C5)NCCN6CCP(=O)(CC6)C)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C

DOS

IR

Vibrations