Geometry & MOs

Info

ID:	385042
PubChem CID:	134978194
Reduced:	PSeN4O11C20H27 (1)
Stoich.:	ABC4D11E20F27 (1)
Weight, g/mol:	343.05718
ΔH_f, kcal/mol:	-483.03
Dipole, Da:	2.96
IP(EA), eV:	-9.81(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-3-(1-hydroxy-2,2-dimethyl-1-phenylpropyl)benzonitrile

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=[Se])(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O

DOS

IR

Vibrations