Geometry & MOs

Info

ID:	336295
PubChem CID:	127255302
Reduced:	F3N3O5H14C24 (1)
Stoich.:	A3B3C5D14E24 (1)
Weight, g/mol:	560.055733
ΔH_f, kcal/mol:	-254.03
Dipole, Da:	8.48
IP(EA), eV:	-8.93(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(14Z)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=C(N=C4N3C=C(C=C4)C(F)(F)F)C5=CC(=C(C=C5)O)C(=O)N)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=C(N=C4N3C=C(C=C4)C(F)(F)F)C5=CC(=C(C=C5)O)C(=O)N)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):