Geometry & MOs

Info

ID:	85265
PubChem CID:	49873323
Reduced:	S2N3C20H39 (1)
Stoich.:	A2B3C20D39 (1)
Weight, g/mol:	428.130949
ΔH_f, kcal/mol:	-48.13
Dipole, Da:	3.07
IP(EA), eV:	-8.68(0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-1-[(1S)-1-[6-fluoro-3-(5-fluoropyridin-3-yl)quinolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile

Drug info:

PubChemData

Smile

CC12CC3CC(C1)(CC(C3)(C2)NCCN(CCNCCS)CCS)C

DOS

IR

Vibrations