Geometry & MOs

Info

ID:	195173
PubChem CID:	78650045
Reduced:	N2O4C19H21 (1)
Stoich.:	A2B4C19D21 (1)
Weight, g/mol:	342.157957
ΔH_f, kcal/mol:	-61.51
Dipole, Da:	7.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.882477
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetic acid

Drug info:

PubChemData

Smile

CC1CCCCC1NC(=O)C(=CC2=CC=CC=C2OCC(=O)[O-])C#N

DOS

IR

Vibrations