Geometry & MOs

Info

ID:	226497
PubChem CID:	87457594
Reduced:	FN2O2S2C12H15 (1)
Stoich.:	AB2C2D2E12F15 (1)
Weight, g/mol:	295.179696
ΔH_f, kcal/mol:	-93.93
Dipole, Da:	7.03
IP(EA), eV:	-8.82(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1H-pyrimidine-2,6-diamine

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC(=C(C=C1)N2CCC(C2)C(=S)N)F

DOS

IR

Vibrations