Geometry & MOs

Info

ID:	221162
PubChem CID:	85257084
Reduced:	ON2C16H17 (1)
Stoich.:	AB2C16D17 (1)
Weight, g/mol:	289.088498
ΔH_f, kcal/mol:	34.87
Dipole, Da:	4.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.025114
Charge, e:	0

Chem-info

IUPAC name:

4-(ethoxymethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one

Drug info:

PubChemData

Smile

CN(C)C1=CC=[N+](C=C1)C(=O)C=CC2=CC=CC=C2

DOS

IR

Vibrations