Geometry & MOs

Info

ID:	288925
PubChem CID:	104328575
Reduced:	N2O2C13H20 (1)
Stoich.:	A2B2C13D20 (1)
Weight, g/mol:	289.167794
ΔH_f, kcal/mol:	-77.37
Dipole, Da:	9.4
IP(EA), eV:	-8.65(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N(C)CCCNC)C(=O)O

DOS

IR

Vibrations