Geometry & MOs

Info

ID:

412624

PubChem CID:

135085521

Reduced:

PO4C10H12 (1)

Stoich.:

AB4C10D12 (1)

Weight, g/mol:

217.110279

ΔHf, kcal/mol:

-156.19

Dipole, Da:

1.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.798833

Charge, e:

 0

Chem-info

IUPAC name:

methyl 5-(N-methylanilino)pent-2-ynoate

Drug info:

PubChemData

Smile

CCO[P+](=O)C1=CC=CC(=C1)C(=O)OC

DOS

IR

Vibrations