Geometry & MOs

Info

ID:	80240
PubChem CID:	49833699
Reduced:	FO2N4C29H29 (1)
Stoich.:	AB2C4D29E29 (1)
Weight, g/mol:	380.190006
ΔH_f, kcal/mol:	-49.49
Dipole, Da:	4.32
IP(EA), eV:	-8.73(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-fluoro-3-phenyl-4-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC1=NC2=C(N1)C=C(C=C2)C3=CC4=C(C=C3)OCCN(C4)C(=O)N5CCCCC5C6=CC=C(C=C6)F

DOS

IR

Vibrations