Geometry & MOs

Info

ID:	321807
PubChem CID:	126667004
Reduced:	BrN4O5C16H21 (1)
Stoich.:	AB4C5D16E21 (1)
Weight, g/mol:	418.156495
ΔH_f, kcal/mol:	-120.66
Dipole, Da:	6.31
IP(EA), eV:	-9.02(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C(CCOC1(CCC1)CN=[N+]=[N-])N2C=C(C(=CC2=O)Br)O

DOS

IR

Vibrations