Geometry & MOs

Info

ID:	33756
PubChem CID:	7887955
Reduced:	FNSO4H16C19 (1)
Stoich.:	ABCD4E16F19 (1)
Weight, g/mol:	289.07074
ΔH_f, kcal/mol:	-129.47
Dipole, Da:	3.81
IP(EA), eV:	-8.69(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]butanenitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=CS2)COC(=O)C3=C(C=C(C=C3)OC)F

DOS

IR

Vibrations