Geometry & MOs

Info

ID:	437607
PubChem CID:	135226654
Reduced:	F3N4O5C43H47 (1)
Stoich.:	A3B4C5D43E47 (1)
Weight, g/mol:	258.205576
ΔH_f, kcal/mol:	-289.48
Dipole, Da:	4.11
IP(EA), eV:	-8.86(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-3-[2,4,4-trimethyl-5-(methylcarbamoylamino)pentan-2-yl]urea

Drug info:

PubChemData

Smile

C1CCN(CC1)C2CCN(CC2)C(=O)C[C@H](C(=O)NCC3=CC(=CC=C3)C(F)(F)F)N4[C@@H](C(C4=O)C5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7

DOS

IR

Vibrations