5-bromo-1,3-benzothiazole-2-carboxylic acid

5-bromo-1,3-benzothiazole-2-carboxylic acid

CAS: 1187928-52-4

Formula: C8H4BrNO2S

SMILES: OC(=O)C1=NC2=CC(Br)=CC=C2S1

IUPAC: 5-bromo-1,3-benzothiazole-2-carboxylic acid

InChI: InChI=1S/C8H4BrNO2S/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)

Composition: C (37.23%), H (1.56%), Br (30.96%), N (5.43%), O (12.40%), S (12.42%)

Molar Mass: 258.09

Atom Count: 17

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	256.914613
Formal Charge	0
FSP3	0
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	ZCGXSIAWVAKJGK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	51.48
Topological Polar Surface Area	50.19
Polarizability	20.9
Ring Count	2
Rotatable Bond Count	1

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