Geometry & MOs

Info

ID:	315125
PubChem CID:	126624534
Reduced:	NSC11H23 (1)
Stoich.:	ABC11D23 (1)
Weight, g/mol:	399.151767
ΔH_f, kcal/mol:	-32.49
Dipole, Da:	2.29
IP(EA), eV:	-8.6(0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(2,6-dimethyl-4-thiophen-2-ylcyclohexa-2,4-dien-1-yl)amino]pyrimidin-2-yl]amino]benzonitrile

Drug info:

PubChemData

Smile

CCCCCC(C)CN1CCSC1

DOS

IR

Vibrations