Geometry & MOs

Info

ID:

165401

PubChem CID:

74545636

Reduced:

N3O5H16C20 (1)

Stoich.:

A3B5C16D20 (1)

Weight, g/mol:

431.097349

ΔHf, kcal/mol:

-9.97

Dipole, Da:

5.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.998045

Charge, e:

 0

Chem-info

IUPAC name:

N-(3,5-dimethoxyphenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-10-yl)methylsulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C(=NC2=O)[O-])C

DOS

IR

Vibrations