Geometry & MOs

Info

ID:	172001
PubChem CID:	75452151
Reduced:	SN2O6C21H26 (1)
Stoich.:	AB2C6D21E26 (1)
Weight, g/mol:	330.216809
ΔH_f, kcal/mol:	-219.05
Dipole, Da:	3.86
IP(EA), eV:	-9.03(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)urea

Drug info:

PubChemData

Smile

CC1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC(=CC(=C3)OC)O)OC

DOS

IR

Vibrations