Geometry & MOs

Info

ID:

313020

PubChem CID:

126610780

Reduced:

O23C44H70 (1)

Stoich.:

A23B44C70 (1)

Weight, g/mol:

428.89691

ΔHf, kcal/mol:

-1018.8

Dipole, Da:

6.65

IP(EA), eV:

 -9.19(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea

Drug info:

PubChemData

Smile

C[C@]1(CCC[C@@]2(C1CC[C@]34C2CC=C(C3)C(=C)C4)CC(CO)C(C(C(C(O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O

DOS

IR

Vibrations