Geometry & MOs

Info

ID:	378371
PubChem CID:	134224450
Reduced:	O2N7C30H39 (1)
Stoich.:	A2B7C30D39 (1)
Weight, g/mol:	459.238273
ΔH_f, kcal/mol:	31.32
Dipole, Da:	1.69
IP(EA), eV:	-8.28(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-ol

Drug info:

PubChemData

Smile

CC(C)C[C@H](C(=O)NC1CCC(CC1)N2C(=NC)/C(=C(/N)\N=C)/C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)N

DOS

IR

Vibrations