Geometry & MOs

Info

ID:	315167
PubChem CID:	126624743
Reduced:	N2C9H12 (1)
Stoich.:	A2B9C12 (1)
Weight, g/mol:	500.289974
ΔH_f, kcal/mol:	36.08
Dipole, Da:	2.01
IP(EA), eV:	-8.52(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(2S)-2-[[[4-(4-cyclobutylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NC=C1)NC)C=C

DOS

IR

Vibrations