Geometry & MOs

Info

ID:	191166
PubChem CID:	78113702
Reduced:	N3O3C18H23 (1)
Stoich.:	A3B3C18D23 (1)
Weight, g/mol:	349.119319
ΔH_f, kcal/mol:	-102.88
Dipole, Da:	7.91
IP(EA), eV:	-8.93(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(2-chlorophenyl)-2,5-dimethyl-7-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1C(C2NC(=C(C(=O)N2N1)CCC(=O)O)C)C3=CC=C(C=C3)C

DOS

IR

Vibrations