Geometry & MOs

Info

ID:	390822
PubChem CID:	135001131
Reduced:	N3O5H13C17 (1)
Stoich.:	A3B5C13D17 (1)
Weight, g/mol:	401.094646
ΔH_f, kcal/mol:	-42.74
Dipole, Da:	6.0
IP(EA), eV:	-9.12(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-9-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-5-thia-2,3,7,11,12-pentazatricyclo[6.5.0.02,6]trideca-1(13),3,6,8-tetraen-10-one

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=C3CC(=O)NN=C(C3=C2)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations