Geometry & MOs

Info

ID:	234221
PubChem CID:	92297951
Reduced:	BrSCl2N2O2H19C24 (1)
Stoich.:	ABC2D2E2F19G24 (1)
Weight, g/mol:	558.00157
ΔH_f, kcal/mol:	54.06
Dipole, Da:	7.2
IP(EA), eV:	-8.66(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-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)Br)N[C@H]2C5=CC=C(C=C5)Cl

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)Br)N[C@H]2C5=CC=C(C=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):