Geometry & MOs

Info

ID:	233057
PubChem CID:	87692259
Reduced:	S2O3N4C31H48 (1)
Stoich.:	A2B3C4D31E48 (1)
Weight, g/mol:	265.131408
ΔH_f, kcal/mol:	-157.92
Dipole, Da:	4.26
IP(EA), eV:	-8.71(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylidenehex-5-enoic acid;2-methyl-N-prop-2-enoylprop-2-enamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC2CCCCC2)C(=S)NC3CCN(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations