Geometry & MOs

Info

ID:	383058
PubChem CID:	134974561
Reduced:	N7O8C43H49 (1)
Stoich.:	A7B8C43D49 (1)
Weight, g/mol:	247.084458
ΔH_f, kcal/mol:	-268.88
Dipole, Da:	6.48
IP(EA), eV:	-8.45(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2-aminophenyl)-hydroxymethyl]-5-hydroxycyclohex-4-ene-1,3-dione

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)O[C@@H]4C[C@H](N(C4)C5=CC=NC=C5)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)OC

DOS

IR

Vibrations