Geometry & MOs

Info

ID:	319033
PubChem CID:	126654263
Reduced:	ClN2O2H23C24 (1)
Stoich.:	AB2C2D23E24 (1)
Weight, g/mol:	390.18559
ΔH_f, kcal/mol:	13.64
Dipole, Da:	1.39
IP(EA), eV:	-9.32(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4S)-6-(4-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3,3-dimethylbutan-2-one

Drug info:

PubChemData

Smile

CC1=NOC2=C1C3=CC=CC=C3C(=N[C@H]2CC(=O)C(C)(C)C)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations