Geometry & MOs

Info

ID:	319612
PubChem CID:	126656796
Reduced:	NO5C22H25 (1)
Stoich.:	AB5C22D25 (1)
Weight, g/mol:	477.133397
ΔH_f, kcal/mol:	-166.13
Dipole, Da:	7.55
IP(EA), eV:	-8.46(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6,6-dimethyl-5-[4-(oxetan-3-yloxy)phenyl]-4-sulfanylidene-1,3,5-oxadiazepan-3-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2CC[C@@H](C2=O)OC3=CC=C(C=C3)C=O)OCC(C)(C)O

DOS

IR

Vibrations