Geometry & MOs

Info

ID:	439337
PubChem CID:	135229108
Reduced:	S2N3O5C32H37 (1)
Stoich.:	A2B3C5D32E37 (1)
Weight, g/mol:	400.247441
ΔH_f, kcal/mol:	-158.64
Dipole, Da:	11.68
IP(EA), eV:	-8.59(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[1-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]ethenyl]hexan-1-ol

Drug info:

PubChemData

Smile

CC(C)(CCC(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)NC[C@@H]4CC5=CC=CC=C5N4C3=O)OC)CO)SSC

DOS

IR

Vibrations