Geometry & MOs

Info

ID:

424750

PubChem CID:

135123795

Reduced:

SN5O8C36H45 (1)

Stoich.:

AB5C8D36E45 (1)

Weight, g/mol:

588.277027

ΔHf, kcal/mol:

-256.36

Dipole, Da:

5.93

IP(EA), eV:

 -8.52(-0.53)

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-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCC1CN(S(C2=CC=CC=C2O1)(O)O)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