Geometry & MOs

Info

ID:	442277
PubChem CID:	135250943
Reduced:	N7C20H21 (1)
Stoich.:	A7B20C21 (1)
Weight, g/mol:	344.235145
ΔH_f, kcal/mol:	115.44
Dipole, Da:	8.7
IP(EA), eV:	-8.48(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantan-1-ol

Drug info:

PubChemData

Smile

C[C@@]12CN(CC[C@@H]1CN(C2)C3=NC=C(C=C3)C#N)C4=NC=NC5=C4C=CN5

DOS

IR

Vibrations