Geometry & MOs

Info

ID:	381935
PubChem CID:	134972801
Reduced:	BOPC33H37 (1)
Stoich.:	ABCD33E37 (1)
Weight, g/mol:	144.078644
ΔH_f, kcal/mol:	119.47
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755438
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-4-[(2S)-2-hydroxypropyl]-3-methyloxetan-2-one

Drug info:

PubChemData

Smile

[B][P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=C(C=CC(=C3)C(C)(C)C)[C@@H](CC4=CC(=CC(=C4)C)C)OC

DOS

IR

Vibrations