Geometry & MOs

Info

ID:	327543
PubChem CID:	126690297
Reduced:	SN3C9H13 (1)
Stoich.:	AB3C9D13 (1)
Weight, g/mol:	488.272216
ΔH_f, kcal/mol:	64.64
Dipole, Da:	2.49
IP(EA), eV:	-8.96(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(E)-2-(4-amino-3,6-dimethylcyclohexen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CC(N)/N=C\N=C1CSC=C1C=C

DOS

IR

Vibrations