Geometry & MOs

Info

ID:	59529
PubChem CID:	24875254
Reduced:	FO2N7C27H28 (1)
Stoich.:	AB2C7D27E28 (1)
Weight, g/mol:	501.228851
ΔH_f, kcal/mol:	12.42
Dipole, Da:	2.08
IP(EA), eV:	-8.48(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-cyclohexylphenyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=CC(=CC=C2)N3CCN(CC3)C(=O)C(=O)C4=CNC5=C4C(=CN=C5N6C=CN=N6)F

DOS

IR

Vibrations