Geometry & MOs

Info

ID:	303649
PubChem CID:	124489999
Reduced:	SN2O7C21H24 (1)
Stoich.:	AB2C7D21E24 (1)
Weight, g/mol:	448.130422
ΔH_f, kcal/mol:	-206.36
Dipole, Da:	4.06
IP(EA), eV:	-9.58(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aR,4R,6R,7S,7aR)-7-(imidazole-1-carbothioyloxy)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl benzoate

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(O[C@@H]2[C@@H](O1)[C@@H](O[C@@H]([C@@H]2OC(=S)N3C=CN=C3)COC(=O)C4=CC=CC=C4)OC)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(O[C@@H]2[C@@H](O1)[C@@H](O[C@@H]([C@@H]2OC(=S)N3C=CN=C3)COC(=O)C4=CC=CC=C4)OC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):