Geometry & MOs

Info

ID:	335608
PubChem CID:	127254470
Reduced:	ClN3O5C15H17 (1)
Stoich.:	AB3C5D15E17 (1)
Weight, g/mol:	435.179421
ΔH_f, kcal/mol:	-85.17
Dipole, Da:	11.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813808
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-(3-prop-2-ynoxyphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1O)C(CC(=O)O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C)C

DOS

IR

Vibrations