Geometry & MOs

Info

ID:	42171
PubChem CID:	8149265
Reduced:	SO3N4C13H14 (1)
Stoich.:	AB3C4D13E14 (1)
Weight, g/mol:	353.156184
ΔH_f, kcal/mol:	-62.44
Dipole, Da:	5.72
IP(EA), eV:	-8.87(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-[(4-tert-butylanilino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

COC(=O)C[C@@H]1C(=O)NCCN1C2=C3C=CSC3=NC=N2

DOS

IR

Vibrations