Geometry & MOs

Info

ID:	439354
PubChem CID:	135229125
Reduced:	ClI2N2O3H21C26 (1)
Stoich.:	AB2C2D3E21F26 (1)
Weight, g/mol:	369.216475
ΔH_f, kcal/mol:	0.53
Dipole, Da:	6.68
IP(EA), eV:	-8.67(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[5-(8,8a-dihydroisoquinolin-1-ylmethoxy)-2-aminopyrimidin-4-yl]amino]hexan-1-ol

Drug info:

PubChemData

Smile

CC1=C(C=C(C(=C1I)I)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)CCl

DOS

IR

Vibrations