Geometry & MOs

Info

ID:	71718
PubChem CID:	48415255
Reduced:	ClFO2N3C18H21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	393.252861
ΔH_f, kcal/mol:	-70.55
Dipole, Da:	2.58
IP(EA), eV:	-9.01(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-4-yl)-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCNC(=O)C2=C(C=C(C=C2)F)Cl

DOS

IR

Vibrations