Geometry & MOs

Info

ID:	154237
PubChem CID:	56313643
Reduced:	FN2O4C26H29 (1)
Stoich.:	AB2C4D26E29 (1)
Weight, g/mol:	409.227789
ΔH_f, kcal/mol:	-163.97
Dipole, Da:	11.17
IP(EA), eV:	-8.9(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations