Geometry & MOs

Info

ID:	220824
PubChem CID:	85240127
Reduced:	OSN5C12H13 (1)
Stoich.:	ABC5D12E13 (1)
Weight, g/mol:	275.188529
ΔH_f, kcal/mol:	49.88
Dipole, Da:	3.74
IP(EA), eV:	-8.75(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(anilinomethyl)-3-methoxy-6,6-dimethylbicyclo[3.1.1]heptan-2-ol

Drug info:

PubChemData

Smile

CC(=O)NNC(=C(C#N)C(=S)NC1=CC=CC=C1)N

DOS

IR

Vibrations