Geometry & MOs

Info

ID:	48534
PubChem CID:	11080949
Reduced:	NSO6C24H25 (1)
Stoich.:	ABC6D24E25 (1)
Weight, g/mol:	260.116092
ΔH_f, kcal/mol:	-216.82
Dipole, Da:	5.17
IP(EA), eV:	-8.76(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-diazinan-2-ylidene)-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal

Drug info:

PubChemData

Smile

CC(COC1=CC2=C(C=C1)C=C(C=C2)/C=C\3/C(=O)NC(=O)S3)[C@H]4[C@H]5[C@@H](CO4)OC(O5)(C)C

DOS

IR

Vibrations