Geometry & MOs

Info

ID:	378368
PubChem CID:	134224447
Reduced:	O3N4C30H44 (1)
Stoich.:	A3B4C30D44 (1)
Weight, g/mol:	515.300873
ΔH_f, kcal/mol:	-51.46
Dipole, Da:	5.73
IP(EA), eV:	-7.94(0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-3-methyl-2-(methylamino)butan-1-ol

Drug info:

PubChemData

Smile

CCC1=C(NC2=C1C(=CC(C2)CC3=C(C4=C(N3)CCCC45OCCNCCO5)CC)N6CCOCC6)C

DOS

IR

Vibrations