Geometry & MOs

Info

ID:	90002
PubChem CID:	49965779
Reduced:	O3N4H16C20 (1)
Stoich.:	A3B4C16D20 (1)
Weight, g/mol:	356.028935
ΔH_f, kcal/mol:	3.35
Dipole, Da:	3.86
IP(EA), eV:	-8.91(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-11-hydroxy-4-(4-methylbenzoyl)-5,7-dithia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,10-tetraen-9-one

Drug info:

PubChemData

Smile

COC(=O)CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations