Geometry & MOs

Info

ID:

127991

PubChem CID:

51025672

Reduced:

N2O4C23H35 (1)

Stoich.:

A2B4C23D35 (1)

Weight, g/mol:

380.209993

ΔHf, kcal/mol:

-131.14

Dipole, Da:

6.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.287525

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9R)-4-tert-butyl-10-(3,4-dimethylphenyl)-6-hydroxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C[NH+]2CCN(CC2)C(=O)C[C@H]3C[C@@H]4CC[C@H]3C4)OC)OC

DOS

IR

Vibrations