Geometry & MOs

Info

ID:	182890
PubChem CID:	76950114
Reduced:	O4N5C12H20 (1)
Stoich.:	A4B5C12D20 (1)
Weight, g/mol:	290.126657
ΔH_f, kcal/mol:	-121.8
Dipole, Da:	7.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757847
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(oxolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CN1C(=O)C(N=[N+](C1=O)C)N2CCCN(CC2)CC(=O)O

DOS

IR

Vibrations