Geometry & MOs

Info

ID:

47449

PubChem CID:

10532784

Reduced:

Br2N5H31C37 (1)

Stoich.:

A2B5C31D37 (1)

Weight, g/mol:

704.1767

ΔHf, kcal/mol:

162.56

Dipole, Da:

9.82

IP(EA), eV:

 -7.51(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[2-(4-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC=[N+]2CC3=CC=C(C=C3)C4=NC(=CC=C4)C5=CC=C(C=C5)C[N+]6=CC=C(C7=CC=CC=C76)N)N.[Br-].[Br-]

DOS

IR

Vibrations