Geometry & MOs

Info

ID:	306286
PubChem CID:	125003575
Reduced:	FO2N4H19C20 (1)
Stoich.:	AB2C4D19E20 (1)
Weight, g/mol:	396.26376
ΔH_f, kcal/mol:	-22.73
Dipole, Da:	4.78
IP(EA), eV:	-9.6(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-[(1S,9S)-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C2=NC=CC(=N2)[C@@H]3CCCN3C(=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations