Geometry & MOs

Info

ID:

319030

PubChem CID:

126654249

Reduced:

N4O5C33H40 (1)

Stoich.:

A4B5C33D40 (1)

Weight, g/mol:

434.214033

ΔHf, kcal/mol:

-145.48

Dipole, Da:

7.85

IP(EA), eV:

 -8.9(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(9S)-7-(4-ethylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one

Drug info:

PubChemData

Smile

CC1=C(C=NO1)C2=CC(=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)C)N4CC5=CC=CC=C5C4=O)O)C(C)(C)C

DOS

IR

Vibrations