Geometry & MOs

Info

ID:	434912
PubChem CID:	135175972
Reduced:	SO6N13C55H79 (1)
Stoich.:	AB6C13D55E79 (1)
Weight, g/mol:	204.11503
ΔH_f, kcal/mol:	-180.3
Dipole, Da:	8.72
IP(EA), eV:	-8.36(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(phenylmethoxymethyl)pent-1-en-3-one

Drug info:

Smile

CC1CCN(CC1)C2=NC=CC(=N2)NC3=NC=C4C(=C3)N(C(=N4)COCCCN5CCN(CC5)CCCOCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)C(C)C

DOS

IR

Vibrations