1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-acetamido-3-bromo-5-chloro-2-hydroxybenzoate

2.1.2 InChI

InChI=1S/C10H9BrClNO4/c1-4(14)13-8-6(12)3-5(10(16)17-2)9(15)7(8)11/h3,15H,1-2H3,(H,13,14)

2.1.3 InChI Key

JVHHLYLHOXWORE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=C(C=C(C(=C1Br)O)C(=O)OC)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 232941-14-9

2. Methyl 4-(acetylamino)-3-bromo-5-chloro-2-hydroxybenzoate

3. Dtxsid501023389

4. Zinc211499621

2.3 Create Date

2014-08-06

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉BrClNO₄
Molecular Weight	322.54 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	320.94035 g/mol
Monoisotopic Mass	320.94035 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	315
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 232941-14-9