Geometry & MOs

Info

ID:

449599

PubChem CID:

135299984

Reduced:

ClOSN8C29H31 (1)

Stoich.:

ABCD8E29F31 (1)

Weight, g/mol:

466.130887

ΔHf, kcal/mol:

131.71

Dipole, Da:

9.24

IP(EA), eV:

 -8.44(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(2-pyridin-2-ylethynyl)-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](C(=N)N2C(=N)C)CC(=O)N3CCN(CC3)C)C4=CC=C(C=C4)Cl)C#CC5=CN=CN5C

DOS

IR

Vibrations