Geometry & MOs

Info

ID:	234216
PubChem CID:	92297942
Reduced:	BrClSN2O4H20C25 (1)
Stoich.:	ABCD2E4F20G25 (1)
Weight, g/mol:	525.076134
ΔH_f, kcal/mol:	-28.95
Dipole, Da:	6.01
IP(EA), eV:	-8.75(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3aR,4R,9bS)-1-chloro-4-(2-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid

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)C(=O)O)N[C@@H]2C5=CC=CC=C5Br

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)C(=O)O)N[C@@H]2C5=CC=CC=C5Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):