Geometry & MOs

Info

ID:	234214
PubChem CID:	92297934
Reduced:	FSO4N6H25C27 (1)
Stoich.:	ABC4D6E25F27 (1)
Weight, g/mol:	525.076134
ΔH_f, kcal/mol:	-97.29
Dipole, Da:	5.82
IP(EA), eV:	-8.83(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3aR,4S,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

C1C[C@H](OC1)CNC(=O)[C@@H](C2=CC3=C(C=C2)N=CC=C3)N(C4=CC=CC=C4F)C(=O)C5=C(C(=NS5)C(=O)N)N

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

C1C[C@H](OC1)CNC(=O)[C@@H](C2=CC3=C(C=C2)N=CC=C3)N(C4=CC=CC=C4F)C(=O)C5=C(C(=NS5)C(=O)N)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):