Geometry & MOs

Info

ID:	305092
PubChem CID:	124766514
Reduced:	BrN2O4H33C36 (1)
Stoich.:	AB2C4D33E36 (1)
Weight, g/mol:	560.059104
ΔH_f, kcal/mol:	-68.37
Dipole, Da:	2.06
IP(EA), eV:	-9.13(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

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

CC1=CC(=C(C(=C1)C)N2C(=O)[C@H]3[C@@H](C2=O)C4(C=CC3[C@@H]5[C@H]4C(=O)N(C5=O)C6=C(C=C(C=C6C)C)C)C7=CC=C(C=C7)Br)C

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

CC1=CC(=C(C(=C1)C)N2C(=O)[C@H]3[C@@H](C2=O)C4(C=CC3[C@@H]5[C@H]4C(=O)N(C5=O)C6=C(C=C(C=C6C)C)C)C7=CC=C(C=C7)Br)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):