Geometry & MOs

Info

ID:	411260
PubChem CID:	135084073
Reduced:	ClN2C9H9 (1)
Stoich.:	AB2C9D9 (1)
Weight, g/mol:	239.061614
ΔH_f, kcal/mol:	31.57
Dipole, Da:	1.31
IP(EA), eV:	-9.01(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(but-3-ynylamino) 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CCC1=CN=C2C(=C1)C=C(N2)Cl

DOS

IR

Vibrations