Geometry & MOs

Info

ID:	168193
PubChem CID:	74935984
Reduced:	O2N3C20H27 (1)
Stoich.:	A2B3C20D27 (1)
Weight, g/mol:	451.143151
ΔH_f, kcal/mol:	-60.11
Dipole, Da:	4.08
IP(EA), eV:	-9.09(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-1-[3-(difluoromethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Drug info:

PubChemData

Smile

CCC1N(C(C(O1)(CC)CC)CC2=CN=CN2)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations