Geometry & MOs

Info

ID:

424859

PubChem CID:

135124221

Reduced:

SO5N8C34H40 (1)

Stoich.:

AB5C8D34E40 (1)

Weight, g/mol:

655.280396

ΔHf, kcal/mol:

-55.07

Dipole, Da:

8.83

IP(EA), eV:

 -8.74(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)C(CC(=O)NC4=CN=C(N=C4)OC)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations