Geometry & MOs

Info

ID:	397539
PubChem CID:	135030361
Reduced:	O3Cl6C12H13 (1)
Stoich.:	A3B6C12D13 (1)
Weight, g/mol:	417.90446
ΔH_f, kcal/mol:	-106.12
Dipole, Da:	3.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766302
Charge, e:	0

Chem-info

IUPAC name:

11-methyl-3,5-bis(trichloromethyl)-2,4-dioxatricyclo[5.3.1.03,11]undecan-10-ol

Drug info:

PubChemData

Smile

CC12[C@@H]3[C@@H](O3)CCC1CC(OC2(C(Cl)(Cl)Cl)[O-])C(Cl)(Cl)Cl

DOS

IR

Vibrations