Geometry & MOs

Info

ID:	444888
PubChem CID:	135263833
Reduced:	FN3O3H28C29 (1)
Stoich.:	AB3C3D28E29 (1)
Weight, g/mol:	457.225308
ΔH_f, kcal/mol:	-102.81
Dipole, Da:	10.96
IP(EA), eV:	-9.0(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methoxy-2-methylphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCC3=C(C2)C=C(C=C3)C(CC(=O)O)C4=CC5=C(C=C4F)N(C=N5)C)C

DOS

IR

Vibrations