Geometry & MOs

Info

ID:	219346
PubChem CID:	85098854
Reduced:	PSN3O11H33C40 (1)
Stoich.:	ABC3D11E33F40 (1)
Weight, g/mol:	310.116486
ΔH_f, kcal/mol:	-222.85
Dipole, Da:	11.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.816779
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[(2-amino-5-methoxy-5-oxopentanoyl)amino]-2-hydroxybenzoate

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])O[P+](OC5=CC=CC=C5)(OC6=CC=CC=C6)OC7=CC=CC=C7

DOS

IR

Vibrations