Geometry & MOs

Info

ID:

49810

PubChem CID:

11533864

Reduced:

O5H32C35 (1)

Stoich.:

A5B32C35 (1)

Weight, g/mol:

532.104655

ΔHf, kcal/mol:

-123.71

Dipole, Da:

4.98

IP(EA), eV:

 -8.8(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)C3=CC=CC(=C3)/C=C/C4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)C

DOS

IR

Vibrations