Geometry & MOs

Info

ID:

424797

PubChem CID:

135123958

Reduced:

SO5N6C34H44 (1)

Stoich.:

AB5C6D34E44 (1)

Weight, g/mol:

401.177313

ΔHf, kcal/mol:

-113.98

Dipole, Da:

2.66

IP(EA), eV:

 -8.47(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)[C@H](CC(=O)NCC4CCOC4)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations