Geometry & MOs

Info

ID:

124923

PubChem CID:

50903737

Reduced:

N4O6C30H31 (1)

Stoich.:

A4B6C30D31 (1)

Weight, g/mol:

510.226705

ΔHf, kcal/mol:

-166.89

Dipole, Da:

2.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.829897

Charge, e:

 0

Chem-info

IUPAC name:

(5S)-5-[(4-methylphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C[C@]2(C(=O)NC(=O)N(C2=O)C3=CC=CC=C3)C[NH+]4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5)O

DOS

IR

Vibrations