Geometry & MOs

Info

ID:

308529

PubChem CID:

125333408

Reduced:

O5N6H46C51 (1)

Stoich.:

A5B6C46D51 (1)

Weight, g/mol:

415.102434

ΔHf, kcal/mol:

15.08

Dipole, Da:

6.91

IP(EA), eV:

 -9.08(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-(1,3-benzodioxol-5-yl)-4H-pyrazol-3-yl]-[(7R)-7-[(2S)-2,3-dihydrothiophen-2-yl]-1,4-thiazepan-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN(N=N5)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O[C@@H](C)OC(=O)OC9CCCCC9

DOS

IR

Vibrations