Geometry & MOs

Info

ID:	128684
PubChem CID:	51053971
Reduced:	ClN2O5C19H21 (1)
Stoich.:	AB2C5D19E21 (1)
Weight, g/mol:	361.200156
ΔH_f, kcal/mol:	-144.27
Dipole, Da:	4.18
IP(EA), eV:	-9.33(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1COCCN1CC2=CC(=O)C(=CO2)OCC(=O)NCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations