Geometry & MOs

Info

ID:	154349
PubChem CID:	56313765
Reduced:	FSO2N3C23H28 (1)
Stoich.:	ABC2D3E23F28 (1)
Weight, g/mol:	394.21689
ΔH_f, kcal/mol:	-99.86
Dipole, Da:	2.68
IP(EA), eV:	-8.72(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCCN(CC1)CC2=CC=CC=C2F)SC3=CC=C(C=C3)NC(=O)C

DOS

IR

Vibrations