Geometry & MOs

Info

ID:	170936
PubChem CID:	75303917
Reduced:	N3O3C25H33 (1)
Stoich.:	A3B3C25D33 (1)
Weight, g/mol:	394.191738
ΔH_f, kcal/mol:	-106.14
Dipole, Da:	3.31
IP(EA), eV:	-9.1(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-fluoro-5-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-3-methyl-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

CCC(=O)N(C)C1=CC(=CC(=C1)C(=O)NC(C)CN2CCOCC2)C3=CC=C(C=C3)C

DOS

IR

Vibrations