Geometry & MOs

Info

ID:	449596
PubChem CID:	135299963
Reduced:	ClON4H17C24 (1)
Stoich.:	ABC4D17E24 (1)
Weight, g/mol:	469.141786
ΔH_f, kcal/mol:	168.42
Dipole, Da:	5.15
IP(EA), eV:	-8.78(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

Drug info:

PubChemData

Smile

CC1=NOC2=C1C3=C(C=C(C=C3)C#CC4=CN(N=C4)C)C(=NC2)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations