Geometry & MOs

Info

ID:	144147
PubChem CID:	53321224
Reduced:	ClNSO6C22H22 (1)
Stoich.:	ABCD6E22F22 (1)
Weight, g/mol:	499.052622
ΔH_f, kcal/mol:	-174.88
Dipole, Da:	2.89
IP(EA), eV:	-9.07(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol

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

C=C[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=NC=C(S3)C4=CC=CO4)O)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

C=C[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=NC=C(S3)C4=CC=CO4)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):