Geometry & MOs

Info

ID:	134241
PubChem CID:	51666677
Reduced:	NO5C29H45 (1)
Stoich.:	AB5C29D45 (1)
Weight, g/mol:	521.223594
ΔH_f, kcal/mol:	-287.81
Dipole, Da:	5.93
IP(EA), eV:	-9.39(0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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

CCCC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3CC=C2C1)C[C@@H]([C@@H]4NC(=O)C)OC(=O)CCC)C)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

CCCC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3CC=C2C1)C[C@@H]([C@@H]4NC(=O)C)OC(=O)CCC)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):