Geometry & MOs

Info

ID:	420180
PubChem CID:	135111700
Reduced:	ON7C17H21 (1)
Stoich.:	AB7C17D21 (1)
Weight, g/mol:	405.216475
ΔH_f, kcal/mol:	59.89
Dipole, Da:	4.71
IP(EA), eV:	-9.23(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol

Drug info:

PubChemData

Smile

C1CN(CCC1NC(=O)CCCN2C=NC=N2)C3=C(C=CC=N3)C#N

DOS

IR

Vibrations