Geometry & MOs

Info

ID:

82542

PubChem CID:

49856158

Reduced:

BN3O5C31H42 (1)

Stoich.:

AB3C5D31E42 (1)

Weight, g/mol:

424.092495

ΔHf, kcal/mol:

-252.89

Dipole, Da:

10.81

IP(EA), eV:

 -9.1(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[3-chloro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CC(C4=CC(=CC=C4)OC)NC(=O)C5=CN=CC=C5

DOS

IR

Vibrations