Geometry & MOs

Info

ID:	418091
PubChem CID:	135103501
Reduced:	NO2C21H31 (1)
Stoich.:	AB2C21D31 (1)
Weight, g/mol:	298.179361
ΔH_f, kcal/mol:	-110.21
Dipole, Da:	6.29
IP(EA), eV:	-8.99(0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]phenol

Drug info:

PubChemData

Smile

CC[C@]1(CCC[C@H]2[C@@H]1CN(C2)C(=O)CCCCC3=CC=CC=C3)O

DOS

IR

Vibrations