Geometry & MOs

Info

ID:

424748

PubChem CID:

135123792

Reduced:

SN5O8C36H43 (1)

Stoich.:

AB5C8D36E43 (1)

Weight, g/mol:

588.277027

ΔHf, kcal/mol:

-253.62

Dipole, Da:

1.64

IP(EA), eV:

 -9.34(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NC(CC(=O)O)C(=O)O)C

DOS

IR

Vibrations