Geometry & MOs

Info

ID:	310382
PubChem CID:	126579498
Reduced:	SO5N7C24H31 (1)
Stoich.:	AB5C7D24E31 (1)
Weight, g/mol:	281.061197
ΔH_f, kcal/mol:	-104.16
Dipole, Da:	4.5
IP(EA), eV:	-8.81(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate

Drug info:

PubChemData

Smile

C[C@H]1CCN(C(=O)N1CCS(=O)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)C4=CC(=NC=C4)C)C

DOS

IR

Vibrations