Geometry & MOs

Info

ID:	306039
PubChem CID:	125000864
Reduced:	O2F3N5C25H26 (1)
Stoich.:	A2B3C5D25E26 (1)
Weight, g/mol:	464.176979
ΔH_f, kcal/mol:	-185.44
Dipole, Da:	11.01
IP(EA), eV:	-9.42(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(6S)-4-methylsulfonyl-6-(phenoxymethyl)-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=O)N=C(N1)N)CCC(=O)N2CCC[C@H]2C3=CC=CC(=N3)CC4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations