Geometry & MOs

Info

ID:	449639
PubChem CID:	135300211
Reduced:	ClO2N6C29H31 (1)
Stoich.:	AB2C6D29E31 (1)
Weight, g/mol:	503.220036
ΔH_f, kcal/mol:	2.53
Dipole, Da:	4.93
IP(EA), eV:	-9.04(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[3-chloro-4-[[(1R)-1-(1-pyrimidin-5-ylpiperidin-3-yl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

Drug info:

PubChemData

Smile

C[C@H](C1CCCN(C1)C(=O)C2=CN=CC=C2)NC3=C4C=C(C=CC4=NC=C3Cl)C5=CN=C(N=C5)C(C)(C)O

DOS

IR

Vibrations