Geometry & MOs

Info

ID:

426353

PubChem CID:

135143550

Reduced:

BrFSN2O4C19H24 (1)

Stoich.:

ABCD2E4F19G24 (1)

Weight, g/mol:

529.181747

ΔHf, kcal/mol:

-193.4

Dipole, Da:

3.0

IP(EA), eV:

 -9.82(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-4-[(1-oxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@]1(CS(=O)(=O)C2(CCC2)C(=N1)NC(=O)OC(C)(C)C)C3=C(C=CC(=C3)Br)F

DOS

IR

Vibrations