Geometry & MOs

Info

ID:	34645
PubChem CID:	7978771
Reduced:	ClN2O4C20H23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	403.166269
ΔH_f, kcal/mol:	-108.4
Dipole, Da:	2.74
IP(EA), eV:	-9.18(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)OCC(=O)C2=CC=CC=C2OC)Cl

DOS

IR

Vibrations