Geometry & MOs

Info

ID:	378749
PubChem CID:	134224846
Reduced:	O2N7C33H63 (1)
Stoich.:	A2B7C33D63 (1)
Weight, g/mol:	352.11063
ΔH_f, kcal/mol:	-87.25
Dipole, Da:	1.67
IP(EA), eV:	-8.75(0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-oxo-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]thiane-4-carbonitrile

Drug info:

PubChemData

Smile

CCCCN(C1CC(N(C(C1)(C)C)OCCC)(C)C)C2=NC(=NC(=N2)N(C)C3CC(N(C(C3)(C)C)OCCC)(C)C)C

DOS

IR

Vibrations