Geometry & MOs

Info

ID:	42061
PubChem CID:	8149093
Reduced:	OSN3H21C22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	327.104148
ΔH_f, kcal/mol:	23.03
Dipole, Da:	1.83
IP(EA), eV:	-8.63(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CNC4=CC=C(C=C4)C)C

DOS

IR

Vibrations