Geometry & MOs

Info

ID:	228943
PubChem CID:	87566312
Reduced:	ClSO2N5C17H22 (1)
Stoich.:	ABC2D5E17F22 (1)
Weight, g/mol:	380.188212
ΔH_f, kcal/mol:	-10.46
Dipole, Da:	4.7
IP(EA), eV:	-9.1(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

CC(=O)SC\1CCNC/C1=C\C2=NN(N=N2)CC3=CC=C(C=C3)OC.Cl

DOS

IR

Vibrations