Geometry & MOs

Info

ID:	135324
PubChem CID:	51851162
Reduced:	N4O4C13H16 (1)
Stoich.:	A4B4C13D16 (1)
Weight, g/mol:	345.192666
ΔH_f, kcal/mol:	-125.13
Dipole, Da:	4.25
IP(EA), eV:	-9.4(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(1S,6S)-6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate

Drug info:

PubChemData

Smile

CN1C(=C(C=N1)NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)C(=O)N

DOS

IR

Vibrations