Geometry & MOs

Info

ID:	178855
PubChem CID:	76390794
Reduced:	O3N6C17H22 (1)
Stoich.:	A3B6C17D22 (1)
Weight, g/mol:	558.249665
ΔH_f, kcal/mol:	-65.84
Dipole, Da:	4.29
IP(EA), eV:	-8.89(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]-6-methylanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC2=NC(=NC=C2C(=O)N)NC3CCOCC3N

DOS

IR

Vibrations