Geometry & MOs

Info

ID:

161729

PubChem CID:

57392462

Reduced:

SN2O2C29H41 (1)

Stoich.:

AB2C2D29E41 (1)

Weight, g/mol:

520.111579

ΔHf, kcal/mol:

-33.67

Dipole, Da:

2.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751269

Charge, e:

 0

Chem-info

IUPAC name:

N-[(E)-[5-(2,4-difluorophenyl)furan-2-yl]methylideneamino]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide

Drug info:

PubChemData

Smile

C[C@](C1=CC=CS1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCCCC4=CC=CC=C4)N5CCCCC5

DOS

IR

Vibrations