Geometry & MOs

Info

ID:	307522
PubChem CID:	125307331
Reduced:	N3O3C27H31 (1)
Stoich.:	A3B3C27D31 (1)
Weight, g/mol:	283.105587
ΔH_f, kcal/mol:	-77.99
Dipole, Da:	4.1
IP(EA), eV:	-8.67(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)C(=O)NC[C@H]4CCCN5[C@H]4CCCC5

DOS

IR

Vibrations