Geometry & MOs

Info

ID:	425939
PubChem CID:	135132914
Reduced:	N2O19C53H64 (1)
Stoich.:	A2B19C53D64 (1)
Weight, g/mol:	242.13068
ΔH_f, kcal/mol:	-776.15
Dipole, Da:	1.66
IP(EA), eV:	-9.42(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-cyclopropylethynyl)-2-ethyl-6-methylphenyl]acetic acid

Drug info:

PubChemData

Smile

CC1CN(CCN1C(=O)OC2=CC(=C(C=C2)OC(=O)C3CCC(CC3)C(=O)OCCCCOC(=O)C=C)C(=O)C)C(=O)OC4=CC(=C(C=C4)OC(=O)C5CCC(CC5)C(=O)OCCCCOC(=O)C=C)C(=O)OC

DOS

IR

Vibrations