Geometry & MOs

Info

ID:

424892

PubChem CID:

135124340

Reduced:

ClS2N5O5C26H28 (1)

Stoich.:

AB2C5D5E26F28 (1)

Weight, g/mol:

401.177313

ΔHf, kcal/mol:

-89.38

Dipole, Da:

8.64

IP(EA), eV:

 -9.34(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methylthiophen-2-yl]-2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(SC(=C3)[C@@H](CC(=O)O)C4=C(C5=C(C=C4)N(N=N5)CC)C)Cl

DOS

IR

Vibrations