Geometry & MOs

Info

ID:	306008
PubChem CID:	125000091
Reduced:	O2N5C17H21 (1)
Stoich.:	A2B5C17D21 (1)
Weight, g/mol:	431.267173
ΔH_f, kcal/mol:	1.57
Dipole, Da:	2.38
IP(EA), eV:	-8.64(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=N1)[C@@H]2CN(CCO2)C(=O)C3=CN=NC=C3)N(C)C

DOS

IR

Vibrations