Geometry & MOs

Info

ID:	313647
PubChem CID:	126616789
Reduced:	Cl2O2N3H33C36 (1)
Stoich.:	A2B2C3D33E36 (1)
Weight, g/mol:	439.237211
ΔH_f, kcal/mol:	41.58
Dipole, Da:	6.57
IP(EA), eV:	-8.72(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1N2C(=C3C=C(C=CC3=N2)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C6CCN(CC6)CC7=CC(=CC=C7)C(=O)O

DOS

IR

Vibrations