Geometry & MOs

Info

ID:

319089

PubChem CID:

126654726

Reduced:

ClS2O7N10C53H65 (1)

Stoich.:

AB2C7D10E53F65 (1)

Weight, g/mol:

417.216475

ΔHf, kcal/mol:

-202.4

Dipole, Da:

6.74

IP(EA), eV:

 -9.18(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5CCN(CC5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)CO)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations