Geometry & MOs

Info

ID:	328117
PubChem CID:	126692126
Reduced:	N3O4C35H41 (1)
Stoich.:	A3B4C35D41 (1)
Weight, g/mol:	358.200491
ΔH_f, kcal/mol:	-103.1
Dipole, Da:	4.26
IP(EA), eV:	-8.48(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-hydroxy-3-[2-(methylamino)-4-[[methyl(propan-2-yl)amino]methyl]pyrimidin-5-yl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CCC3)C4=C(C=CC(=C4)C5CCC(CC5)C=O)OC)C6=CC(=CC(=C6)C)C

DOS

IR

Vibrations