Geometry & MOs

Info

ID:	305053
PubChem CID:	124766470
Reduced:	I2N2O6H20C27 (1)
Stoich.:	A2B2C6D20E27 (1)
Weight, g/mol:	491.091784
ΔH_f, kcal/mol:	-119.38
Dipole, Da:	1.72
IP(EA), eV:	-9.28(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3aS,4S,9bR)-1-chloro-9-nitro-2-(2-nitrophenyl)sulfanyl-4-propyl-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

CCOC(=O)C1=CC2[C@H]3[C@@H](C1[C@@H]4[C@H]2C(=O)N(C4=O)C5=CC=C(C=C5)I)C(=O)N(C3=O)C6=CC=C(C=C6)I

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

CCOC(=O)C1=CC2[C@H]3[C@@H](C1[C@@H]4[C@H]2C(=O)N(C4=O)C5=CC=C(C=C5)I)C(=O)N(C3=O)C6=CC=C(C=C6)I

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):