Geometry & MOs

Info

ID:

89957

PubChem CID:

49965593

Reduced:

SN2O3C18H19 (1)

Stoich.:

AB2C3D18E19 (1)

Weight, g/mol:

396.064074

ΔHf, kcal/mol:

-53.18

Dipole, Da:

5.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.159154

Charge, e:

 0

Chem-info

IUPAC name:

12-amino-4-(methylamino)-10-(2-nitrophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC)C=CC=[N+]3C

DOS

IR

Vibrations