Geometry & MOs

Info

ID:	44668
PubChem CID:	10505196
Reduced:	NSO5C27H39 (1)
Stoich.:	ABC5D27E39 (1)
Weight, g/mol:	490.029329
ΔH_f, kcal/mol:	-192.74
Dipole, Da:	3.28
IP(EA), eV:	-8.93(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](C(CCC/C=C\C[C@H](OC(=O)C[C@@H](C2(C1=O)CC2)O)/C(=C/C3=CSC(=N3)C)/C)(C)C)O

DOS

IR

Vibrations