Geometry & MOs

Info

ID:	41326
PubChem CID:	8145665
Reduced:	O2N3C25H30 (1)
Stoich.:	A2B3C25D30 (1)
Weight, g/mol:	235.157229
ΔH_f, kcal/mol:	0.6
Dipole, Da:	10.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774101
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3-prop-2-enyl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-one

Drug info:

PubChemData

Smile

CC[C@H](C)C1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations