Geometry & MOs

Info

ID:	84493
PubChem CID:	49866843
Reduced:	S2N6O7C22H25 (1)
Stoich.:	A2B6C7D22E25 (1)
Weight, g/mol:	439.221954
ΔH_f, kcal/mol:	-152.35
Dipole, Da:	8.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.968456
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoate

Drug info:

PubChemData

Smile

CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C[N+]3=CC=CC=C3)C(=O)O

DOS

IR

Vibrations