Geometry & MOs

Info

ID:	34683
PubChem CID:	7978822
Reduced:	ClO3N4C19H25 (1)
Stoich.:	AB3C4D19E25 (1)
Weight, g/mol:	398.172083
ΔH_f, kcal/mol:	-86.44
Dipole, Da:	9.59
IP(EA), eV:	-9.67(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (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)NC2(CCCC2)C#N)Cl

DOS

IR

Vibrations