Geometry & MOs

Info

ID:	420796
PubChem CID:	135114821
Reduced:	O3N4C16H22 (1)
Stoich.:	A3B4C16D22 (1)
Weight, g/mol:	323.155515
ΔH_f, kcal/mol:	-99.06
Dipole, Da:	7.73
IP(EA), eV:	-9.52(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CN([C@@H]1C[C@@H]2CC(=O)NC[C@@H]2C1)C(=O)C3=NNC4=C3COCC4

DOS

IR

Vibrations