Geometry & MOs

Info

ID:	38351
PubChem CID:	8032025
Reduced:	ON3C24H28 (1)
Stoich.:	AB3C24D28 (1)
Weight, g/mol:	412.227454
ΔH_f, kcal/mol:	36.71
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762020
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea

Drug info:

PubChemData

Smile

CCCC[NH2+]CC(=O)N1[C@@H](C2=CC=CN2C3=CC=CC=C31)C4=CC=C(C=C4)C

DOS

IR

Vibrations