Geometry & MOs

Info

ID:	181732
PubChem CID:	76784924
Reduced:	ClN3O3H20C21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	453.106704
ΔH_f, kcal/mol:	-10.98
Dipole, Da:	5.74
IP(EA), eV:	-9.16(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1Cl)[N+]#[C-])CC(C2=NN=C(O2)C3=CC=C(C=C3)OC)C(C)O

DOS

IR

Vibrations