Geometry & MOs

Info

ID:	394947
PubChem CID:	135024218
Reduced:	C3H5 (5)
Stoich.:	A3B5 (5)
Weight, g/mol:	243.125929
ΔH_f, kcal/mol:	-21.45
Dipole, Da:	0.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755694
Charge, e:	0

Chem-info

IUPAC name:

(2R,3aS,7aR)-3,7a-dimethyl-2-phenyl-3a,4-dihydro-2H-1,3-benzoxazol-5-one

Drug info:

PubChemData

Smile

CC1=CC[C+](CC1)[C@@]2(CCCC2(C)C)C

DOS

IR

Vibrations