Geometry & MOs

Info

ID:	358393
PubChem CID:	127295938
Reduced:	N3O3C22H31 (1)
Stoich.:	A3B3C22D31 (1)
Weight, g/mol:	314.174276
ΔH_f, kcal/mol:	-121.88
Dipole, Da:	3.44
IP(EA), eV:	-8.16(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-1-(oxan-3-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea

Drug info:

PubChemData

Smile

C1CCC2(CC1)OC3=C(O2)C=C(C=C3)NC(=O)N4CCC(C4)N5CCCCC5

DOS

IR

Vibrations