Geometry & MOs

Info

ID:	431572
PubChem CID:	135171660
Reduced:	O3N5C25H33 (1)
Stoich.:	A3B5C25D33 (1)
Weight, g/mol:	460.224119
ΔH_f, kcal/mol:	-52.46
Dipole, Da:	6.89
IP(EA), eV:	-8.88(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)CC(=O)OC)NC3=CN=C(N=C3)C#N

DOS

IR

Vibrations