Geometry & MOs

Info

ID:	388514
PubChem CID:	134989364
Reduced:	S2N4C40H57 (2)
Stoich.:	A2B4C40D57 (2)
Weight, g/mol:	144.078644
ΔH_f, kcal/mol:	50.95
Dipole, Da:	5.89
IP(EA), eV:	-7.76(-2.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (E,2S)-2-hydroxyhex-4-enoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCSC1=CC2=C(C=C1)C3=NC4=C5C=CC(=CC5=C(N4)N=C6C7=C(C=C(C=C7)SCCCCCCCCCCCC)C(=N6)N=C8C9=C(C=CC(=C9)SCCCCCCCCCCCC)C(=N8)N=C2N3)SCCCCCCCCCCCC

DOS

IR

Vibrations