Geometry & MOs

Info

ID:	284729
PubChem CID:	104065326
Reduced:	BrNSO3H10C13 (1)
Stoich.:	ABCD3E10F13 (1)
Weight, g/mol:	255.012077
ΔH_f, kcal/mol:	-60.23
Dipole, Da:	6.34
IP(EA), eV:	-9.22(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-5-(1-cyanopropylsulfanyl)benzoic acid

Drug info:

PubChemData

Smile

COC1=NC=CC(=C1)SC2=CC(=C(C=C2)Br)C(=O)O

DOS

IR

Vibrations