Geometry & MOs

Info

ID:	439396
PubChem CID:	135229170
Reduced:	O2N5C13H17 (1)
Stoich.:	A2B5C13D17 (1)
Weight, g/mol:	416.278741
ΔH_f, kcal/mol:	-15.88
Dipole, Da:	3.29
IP(EA), eV:	-8.98(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[2-amino-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)COC2=CN=C(N=C2NCCCO)N

DOS

IR

Vibrations