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

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

CAS: 677304-78-8

Formula: C8H4BrNO2S

SMILES: OC(=O)C1=NSC2=CC=C(Br)C=C12

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

InChI: InChI=1S/C8H4BrNO2S/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/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	LJSFFGFRQGXQEE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.74
Topological Polar Surface Area	50.19
Polarizability	20.91
Ring Count	2
Rotatable Bond Count	1

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