Geometry & MOs

Info

ID:	157484
PubChem CID:	56430507
Reduced:	OSCl2N3H13C18 (1)
Stoich.:	ABC2D3E13F18 (1)
Weight, g/mol:	449.195071
ΔH_f, kcal/mol:	49.32
Dipole, Da:	1.41
IP(EA), eV:	-9.52(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)/C=C/C(=O)NCC2=NC(=CS2)C3=CC=NC=C3)Cl

DOS

IR

Vibrations