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CAS 1184581-58-5

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CHEMISTRY

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Also known as: 1184581-58-5, Schembl16689759, Dtxsid401021023, Mfcd31720296, Zinc37587682, 4-[(3,5-dichlorobenzoyl)amino]-3-hydroxy-benzoic acid

Molecular Formula

C₁₄H₉Cl₂NO₄

Molecular Weight

326.1 g/mol

InChI Key

RGISOLFSSBPMSO-UHFFFAOYSA-N

CAS 1184581-58-5

1 2D Structure

CAS 1184581-58-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3,5-dichlorobenzoyl)amino]-3-hydroxybenzoic acid

2.1.2 InChI

InChI=1S/C14H9Cl2NO4/c15-9-3-8(4-10(16)6-9)13(19)17-11-2-1-7(14(20)21)5-12(11)18/h1-6,18H,(H,17,19)(H,20,21)

2.1.3 InChI Key

RGISOLFSSBPMSO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)O)O)NC(=O)C2=CC(=CC(=C2)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1184581-58-5

2. Schembl16689759

3. Dtxsid401021023

4. Mfcd31720296

5. Zinc37587682

6. 4-[(3,5-dichlorobenzoyl)amino]-3-hydroxy-benzoic Acid

7. Benzoic Acid, 4-[(3,5-dichlorobenzoyl)amino]-3-hydroxy-

2.3 Create Date

2012-10-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₉Cl₂NO₄
Molecular Weight	326.1 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	324.9908632 g/mol
Monoisotopic Mass	324.9908632 g/mol
Topological Polar Surface Area	86.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	396
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

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