Geometry & MOs

Info

ID:	137900
PubChem CID:	52281288
Reduced:	FO2N3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	294.159295
ΔH_f, kcal/mol:	-53.51
Dipole, Da:	5.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752081
Charge, e:	0

Chem-info

IUPAC name:

N-[[(4S)-1-methyl-3,4-dihydro-2H-quinolin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)N[C@H]3CCOC4=CC=CC=C34)F

DOS

IR

Vibrations