Geometry & MOs

Info

ID:

132576

PubChem CID:

51382516

Reduced:

F4N4O5H13C21 (1)

Stoich.:

A4B4C5D13E21 (1)

Weight, g/mol:

407.096006

ΔHf, kcal/mol:

-279.07

Dipole, Da:

6.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.141391

Charge, e:

 -1

Chem-info

IUPAC name:

2-[(9,15,15-trimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,13(18)-tetraen-3-yl)sulfanyl]acetate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C3=C(C(=O)N=C2[O-])[C@@](C(=O)N3)(C(F)(F)F)NC(=O)C4=CC=CC=C4F

DOS

IR

Vibrations