Geometry & MOs

Info

ID:

424751

PubChem CID:

135123796

Reduced:

SN4O4C33H40 (1)

Stoich.:

AB4C4D33E40 (1)

Weight, g/mol:

590.292677

ΔHf, kcal/mol:

-96.27

Dipole, Da:

11.15

IP(EA), eV:

 -8.72(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations