Geometry & MOs

Info

ID:	161643
PubChem CID:	57392234
Reduced:	SN2O3C16H16 (1)
Stoich.:	AB2C3D16E16 (1)
Weight, g/mol:	518.172083
ΔH_f, kcal/mol:	-13.84
Dipole, Da:	4.01
IP(EA), eV:	-10.25(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[[(E)-amino-[2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-1H-pyrazol-3-ylidene]methyl]amino] 5,6-dioxocyclohexa-1,3-diene-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N)C(=O)NCC#C

DOS

IR

Vibrations