Geometry & MOs

Info

ID:

424847

PubChem CID:

135124171

Reduced:

FSN4O4C30H33 (1)

Stoich.:

ABC4D4E30F33 (1)

Weight, g/mol:

564.220655

ΔHf, kcal/mol:

-118.85

Dipole, Da:

7.53

IP(EA), eV:

 -9.32(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CC[C@H]1CC2=CC=CC=C2S(=O)(=O)N(C1)CC3=C(C=CC(=C3)[C@H](CC(=O)O)C4=C(C5=C(C=C4)N(N=N5)CC)F)C

DOS

IR

Vibrations