Geometry & MOs

Info

ID:	397541
PubChem CID:	135030365
Reduced:	O3Cl6C12H13 (1)
Stoich.:	A3B6C12D13 (1)
Weight, g/mol:	417.90446
ΔH_f, kcal/mol:	-105.48
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766520
Charge, e:	0

Chem-info

IUPAC name:

(1aS,3aS,5R,7R,7aS,7bR)-7a-methyl-5,7-bis(trichloromethyl)-2,3,3a,4,5,7b-hexahydro-1aH-oxireno[2,3-h]isochromen-7-ol

Drug info:

PubChemData

Smile

C[C@]12[C@@H](CC[C@H]3[C@@H]1O3)C[C@@H](O[C@]2(C(Cl)(Cl)Cl)[O-])C(Cl)(Cl)Cl

DOS

IR

Vibrations