Geometry & MOs

Info

ID:	332862
PubChem CID:	127251286
Reduced:	O3N5C25H31 (1)
Stoich.:	A3B5C25D31 (1)
Weight, g/mol:	449.24269
ΔH_f, kcal/mol:	-45.47
Dipole, Da:	4.38
IP(EA), eV:	-8.7(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(ethoxymethyl)phenyl]-[3-[3-(oxan-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)OCC(=O)N2CCC(C2)C3=NC4=C(C=C3)C(=NN4)NC5CCOCC5

DOS

IR

Vibrations