Geometry & MOs

Info

ID:	79765
PubChem CID:	49830288
Reduced:	O2N3H17C21 (1)
Stoich.:	A2B3C17D21 (1)
Weight, g/mol:	294.148061
ΔH_f, kcal/mol:	19.84
Dipole, Da:	3.37
IP(EA), eV:	-8.29(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)NC2=CC3=C(NC=C3C4=CC=CC=C4)N=C2

DOS

IR

Vibrations