Geometry & MOs

Info

ID:

167706

PubChem CID:

74860384

Reduced:

NOC4H6 (3)

Stoich.:

ABC4D6 (3)

Weight, g/mol:

291.147058

ΔHf, kcal/mol:

-118.68

Dipole, Da:

2.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.848459

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[1-(butylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CN1C(=O)C(=C(C2CCNCC2)O)C=[N+](C1=O)C

DOS

IR

Vibrations