Geometry & MOs

Info

ID:

234431

PubChem CID:

92298423

Reduced:

SN4O4C15H19 (1)

Stoich.:

AB4C4D15E19 (1)

Weight, g/mol:

324.147393

ΔHf, kcal/mol:

-79.59

Dipole, Da:

7.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.844797

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9S,13R)-10-(4-methoxyphenyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]2[C@@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)O)[C@@H](C)O

DOS

IR

Vibrations