Geometry & MOs

Info

ID:

134436

PubChem CID:

51696037

Reduced:

ON7H16C17 (1)

Stoich.:

AB7C16D17 (1)

Weight, g/mol:

327.055186

ΔHf, kcal/mol:

126.16

Dipole, Da:

5.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.058681

Charge, e:

 -1

Chem-info

IUPAC name:

2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C3=C(C=N2)C(=NC(=N3)N4C(=CC(=N4)C)N)[O-])C

DOS

IR

Vibrations