Geometry & MOs

Info

ID:	431839
PubChem CID:	135171953
Reduced:	SO2N3C25H37 (1)
Stoich.:	AB2C3D25E37 (1)
Weight, g/mol:	450.263091
ΔH_f, kcal/mol:	-92.11
Dipole, Da:	6.02
IP(EA), eV:	-8.24(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-[(6-cyanopyridin-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C(C)CC(=O)O)NC2=NC3=C(S2)CCCC3

DOS

IR

Vibrations