Geometry & MOs

Info

ID:	171815
PubChem CID:	75429178
Reduced:	ClN2O4C18H19 (1)
Stoich.:	AB2C4D18E19 (1)
Weight, g/mol:	319.13322
ΔH_f, kcal/mol:	-135.61
Dipole, Da:	2.97
IP(EA), eV:	-9.31(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]butanoic acid

Drug info:

PubChemData

Smile

C1CC(C1)(CC(=O)O)NC(=O)CCC2=NC=C(O2)C3=CC=CC=C3Cl

DOS

IR

Vibrations