Geometry & MOs

Info

ID:	286958
PubChem CID:	104223644
Reduced:	BrSO2N3H12C13 (1)
Stoich.:	ABC2D3E12F13 (1)
Weight, g/mol:	295.153206
ΔH_f, kcal/mol:	10.84
Dipole, Da:	6.95
IP(EA), eV:	-9.19(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[2-[2-methoxyethyl(3-methoxypropyl)amino]pyrimidin-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CN(CC1=CSC(=C1)Br)C2=NC=C(C=N2)/C=C/C(=O)O

DOS

IR

Vibrations