Geometry & MOs

Info

ID:	305170
PubChem CID:	124767158
Reduced:	FSCl2N2O3H23C31 (1)
Stoich.:	ABC2D2E3F23G31 (1)
Weight, g/mol:	474.107185
ΔH_f, kcal/mol:	-7.98
Dipole, Da:	7.6
IP(EA), eV:	-8.46(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,9R,10R,11S,12S,16S)-14-(4-methylphenyl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

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[C@@H]2[C@@H]([C@H]([C@H]1SC3=CC=CC=C3[N+](=O)[O-])Cl)C4=C(C(=CC(=C4)Cl)C(=O)C5=CC=CC=C5)N[C@@H]2C6=CC=CC=C6F

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[C@@H]2[C@@H]([C@H]([C@H]1SC3=CC=CC=C3[N+](=O)[O-])Cl)C4=C(C(=CC(=C4)Cl)C(=O)C5=CC=CC=C5)N[C@@H]2C6=CC=CC=C6F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):