Geometry & MOs

Info

ID:	431667
PubChem CID:	135171763
Reduced:	PSN5O7C33H40 (1)
Stoich.:	ABC5D7E33F40 (1)
Weight, g/mol:	451.25834
ΔH_f, kcal/mol:	-215.21
Dipole, Da:	10.66
IP(EA), eV:	-7.56(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOP(=O)(COC1=C(C=C2C(=C1)N(C=C2C(=O)C)CC(=O)C3CS(C[C@H]3C(=O)NC4=CC=CC=N4)(C)C)C5=CN=CN=C5)OCC

DOS

IR

Vibrations