Geometry & MOs

Info

ID:	31866
PubChem CID:	3721697
Reduced:	ClO2N3C20H20 (1)
Stoich.:	AB2C3D20E20 (1)
Weight, g/mol:	407.116732
ΔH_f, kcal/mol:	-58.65
Dipole, Da:	5.35
IP(EA), eV:	-8.79(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-adamantyl)-1-benzoyl-5-(dichloromethyl)-1,2,4-triazolidin-3-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C2=C(NC(=O)NC2C3=CC=C(C=C3)Cl)C)C

DOS

IR

Vibrations