Geometry & MOs

Info

ID:	439835
PubChem CID:	135229678
Reduced:	NOH55C89 (1)
Stoich.:	ABC55D89 (1)
Weight, g/mol:	239.188529
ΔH_f, kcal/mol:	349.31
Dipole, Da:	0.21
IP(EA), eV:	-8.0(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one

Drug info:

Smile

C1=CC=C(C=C1)C2(C3=C(C=C(C=C3)N(C4=CC5=C(C=C4)C6(C7=CC=CC=C7C8=CC=CC=C86)C9=CC=CC=C95)C1=CC=CC(=C1)C1=CC3=C(C=C1)C1=CC=CC=C1C31C3=C(C4=CC=CC=C4C=C3)OC3=C1C=CC1=CC=CC=C13)C1=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations