Geometry & MOs

Info

ID:

84432

PubChem CID:

49866422

Reduced:

O5N12C26H30 (2)

Stoich.:

A5B12C26D30 (2)

Weight, g/mol:

359.09512

ΔHf, kcal/mol:

-159.27

Dipole, Da:

7.22

IP(EA), eV:

 -8.88(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(E)-(4-fluorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Drug info:

PubChemData

Smile

CN1C=C2C=C1C(=O)NCC[C@H](C(=O)NC3=CN(C(=N3)C(=O)NC4=CN(C(=N4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NCC[C@H](C(=O)NC7=CN(C(=N7)C(=O)NC8=CN(C(=N8)C(=O)NC9=CN(C(=C9)C(=O)N2)C)C)C)N)C)C)C)C)N

DOS

IR

Vibrations