Geometry & MOs

Info

ID:	426674
PubChem CID:	135153276
Reduced:	SN4O4C24H36 (1)
Stoich.:	AB4C4D24E36 (1)
Weight, g/mol:	437.24269
ΔH_f, kcal/mol:	-128.09
Dipole, Da:	4.19
IP(EA), eV:	-8.35(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(5-cyanopyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)CC(=O)O)NC(=S)NNC(=O)C3CC3

DOS

IR

Vibrations