Geometry & MOs

Info

ID:	157055
PubChem CID:	56413158
Reduced:	SN3O5C25H31 (1)
Stoich.:	AB3C5D25E31 (1)
Weight, g/mol:	445.197712
ΔH_f, kcal/mol:	-123.83
Dipole, Da:	7.62
IP(EA), eV:	-8.3(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2CC(=NN2C(=O)CN3CCC(CC3)C4OCCO4)C5=CC=CS5)OC

DOS

IR

Vibrations