Geometry & MOs

Info

ID:	132916
PubChem CID:	51445835
Reduced:	O9C22H22 (1)
Stoich.:	A9B22C22 (1)
Weight, g/mol:	487.136591
ΔH_f, kcal/mol:	-308.82
Dipole, Da:	2.9
IP(EA), eV:	-8.62(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide

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

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)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

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):