Geometry & MOs

Info

ID:	154760
PubChem CID:	56314279
Reduced:	FON2C24H29 (1)
Stoich.:	ABC2D24E29 (1)
Weight, g/mol:	489.215173
ΔH_f, kcal/mol:	-46.31
Dipole, Da:	3.91
IP(EA), eV:	-8.85(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)C2(CC2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F)C

DOS

IR

Vibrations