3-(carboxymethyl)-1,3-benzothiazol-3-ium bromide

3-(carboxymethyl)-1,3-benzothiazol-3-ium bromide

CAS: 74385-09-4

Formula: C9H8BrNO2S

SMILES: [Br-].OC(=O)C[N+]1=CSC2=CC=CC=C12

IUPAC: 3-(carboxymethyl)-1,3-benzothiazol-3-ium bromide

InChI: InChI=1S/C9H7NO2S.BrH/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10;/h1-4,6H,5H2;1H

Composition: C (39.43%), H (2.94%), Br (29.15%), N (5.11%), O (11.67%), S (11.70%)

Molar Mass: 274.13

Atom Count: 22

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	272.945913
Formal Charge	0
FSP3	0.11
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	UEINBJHBQWSAHA-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.37
Topological Polar Surface Area	41.18
Polarizability	20.09
Ring Count	2
Rotatable Bond Count	2

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