Geometry & MOs

Info

ID:	368973
PubChem CID:	127331031
Reduced:	N2S2O3C13H16 (1)
Stoich.:	A2B2C3D13E16 (1)
Weight, g/mol:	353.221561
ΔH_f, kcal/mol:	-110.41
Dipole, Da:	4.89
IP(EA), eV:	-8.75(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CC1NC(=O)NC2CSC3=CC=CC=C23

DOS

IR

Vibrations