Geometry & MOs

Info

ID:	328762
PubChem CID:	126727481
Reduced:	NSO2C17H27 (1)
Stoich.:	ABC2D17E27 (1)
Weight, g/mol:	430.213554
ΔH_f, kcal/mol:	-103.35
Dipole, Da:	4.55
IP(EA), eV:	-8.22(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(2-chloropyrimidin-4-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCCCC1=C(C(=CC(=C1)SCC(=O)C)NCCCC)O

DOS

IR

Vibrations