Geometry & MOs

Info

ID:	317562
PubChem CID:	126643449
Reduced:	BrO2N4C19H21 (1)
Stoich.:	AB2C4D19E21 (1)
Weight, g/mol:	455.117188
ΔH_f, kcal/mol:	-25.52
Dipole, Da:	2.91
IP(EA), eV:	-8.78(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-chloropyridin-3-yl)-3-[(3R,4S)-3-(2,6-difluoro-4-methoxyphenyl)-5-(2-hydroxyethoxyamino)-3,4-dihydro-2H-pyrrol-4-yl]urea

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1N(N=C2Br)CC(=O)OC(C)(C)C)C3=CN=C(N=C3)C

DOS

IR

Vibrations