Geometry & MOs

Info

ID:	327732
PubChem CID:	126690919
Reduced:	ClNSC17H26 (1)
Stoich.:	ABCD17E26 (1)
Weight, g/mol:	285.122575
ΔH_f, kcal/mol:	-9.49
Dipole, Da:	3.97
IP(EA), eV:	-8.56(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]imino]propanoic acid

Drug info:

PubChemData

Smile

C/C=C(\C1=C(N=CC(=C1)Cl)C)/SCC(C)(C)C(C)(C)C

DOS

IR

Vibrations