Geometry & MOs

Info

ID:	305098
PubChem CID:	124766521
Reduced:	ClSN3O6H16C19 (1)
Stoich.:	ABC3D6E16F19 (1)
Weight, g/mol:	449.044834
ΔH_f, kcal/mol:	-56.21
Dipole, Da:	3.31
IP(EA), eV:	-9.05(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3aR,9bS)-1-chloro-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-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]2CNC3=C(C=CC(=C3[C@@H]2[C@H]([C@H]1SC4=CC=CC=C4[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)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[C@H]2CNC3=C(C=CC(=C3[C@@H]2[C@H]([C@H]1SC4=CC=CC=C4[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):