Geometry & MOs

Info

ID:	299595
PubChem CID:	117688095
Reduced:	N5O8C31H35 (1)
Stoich.:	A5B8C31D35 (1)
Weight, g/mol:	399.098584
ΔH_f, kcal/mol:	-227.96
Dipole, Da:	10.33
IP(EA), eV:	-8.96(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)NC(CNC(=O)COC2CC(N(C2)OC(=O)OCC3=CC=CC=C3)CNC4=CC=CC=N4)C(=O)O

DOS

IR

Vibrations