Geometry & MOs

Info

ID:	49473
PubChem CID:	11533072
Reduced:	FNOC13H16 (2)
Stoich.:	ABCD13E16 (2)
Weight, g/mol:	478.11167
ΔH_f, kcal/mol:	-157.52
Dipole, Da:	4.65
IP(EA), eV:	-8.88(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

Drug info:

PubChemData

Smile

CCN1C[C@H]([C@@H](C1)C(=O)N2CC[C@@H]([C@]([C@@H]2C)(C3=CC=CC=C3)O)C)C4=C(C=C(C=C4)F)F

DOS

IR

Vibrations