Geometry & MOs

Info

ID:	432522
PubChem CID:	135172655
Reduced:	O3N8C24H32 (1)
Stoich.:	A3B8C24D32 (1)
Weight, g/mol:	154.062994
ΔH_f, kcal/mol:	-36.6
Dipole, Da:	6.18
IP(EA), eV:	-8.7(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-3-hydroxy-4-(hydroxymethylidene)-6-methylcyclohex-2-en-1-one

Drug info:

PubChemData

Smile

C[C@@H](C1=CN=C(N=C1)CN2CCN(CC2)C(=O)C=C)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C

DOS

IR

Vibrations