Geometry & MOs

Info

ID:	447507
PubChem CID:	135283450
Reduced:	ClSO2N3H12C17 (1)
Stoich.:	ABC2D3E12F17 (1)
Weight, g/mol:	507.138341
ΔH_f, kcal/mol:	23.68
Dipole, Da:	2.9
IP(EA), eV:	-9.41(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-chlorophenyl)sulfanyl-3-hydroxy-2-[[4-(1,4-oxazepan-4-yl)phenyl]-phenylmethyl]-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)SC2C(=O)NN(C2=O)CC3=CC(=CC=C3)C#N)Cl

DOS

IR

Vibrations