Geometry & MOs

Info

ID:	286946
PubChem CID:	104223609
Reduced:	N3O4C13H19 (1)
Stoich.:	A3B4C13D19 (1)
Weight, g/mol:	265.088498
ΔH_f, kcal/mol:	-113.58
Dipole, Da:	7.68
IP(EA), eV:	-8.92(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[2-(1,4-thiazepan-4-yl)pyrimidin-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

COCCN(CCOC)C1=NC=C(C=N1)/C=C/C(=O)O

DOS

IR

Vibrations