Geometry & MOs

Info

ID:	447343
PubChem CID:	135282141
Reduced:	OCl2N3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	397.05004
ΔH_f, kcal/mol:	-13.68
Dipole, Da:	3.25
IP(EA), eV:	-9.17(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C[C@@H](CC(C)(C)N)COC1=C(C=C(C=C1)C2=NC(=NC=C2)Cl)Cl

DOS

IR

Vibrations