Geometry & MOs

Info

ID:	241861
PubChem CID:	96024413
Reduced:	NO2C18H25 (1)
Stoich.:	AB2C18D25 (1)
Weight, g/mol:	287.188529
ΔH_f, kcal/mol:	-99.15
Dipole, Da:	5.37
IP(EA), eV:	-8.74(0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R)-2-[(1S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C2=C(CCN[C@H]2[C@@H]3CCCC[C@@H]3C(=O)O)C=C1)C

DOS

IR

Vibrations