Geometry & MOs

Info

ID:	431564
PubChem CID:	135171652
Reduced:	ClO3N4C24H33 (1)
Stoich.:	AB3C4D24E33 (1)
Weight, g/mol:	451.25834
ΔH_f, kcal/mol:	-95.76
Dipole, Da:	3.3
IP(EA), eV:	-8.91(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-[3-[(2-cyanopyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

C[C@H](CC(=O)OC)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=CN=C(N=C3)Cl

DOS

IR

Vibrations