Geometry & MOs

Info

ID:	127084
PubChem CID:	50990369
Reduced:	O6C25H36 (1)
Stoich.:	A6B25C36 (1)
Weight, g/mol:	261.111341
ΔH_f, kcal/mol:	-273.77
Dipole, Da:	4.58
IP(EA), eV:	-10.35(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-6-(4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-one

Drug info:

PubChemData

Smile

CCCCCCCCCC(=O)O[C@H]1CC(=C[C@H]2C1[C@H](CC(=O)[C@H]2C(=C)C=O)C)C(=O)O

DOS

IR

Vibrations