1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]propanoic acid

2.1.2 InChI

InChI=1S/C12H10BrNO4/c1-7(12(15)16)18-11-3-2-8(13)6-9(11)10-4-5-17-14-10/h2-7H,1H3,(H,15,16)/t7-/m0/s1

2.1.3 InChI Key

XKXLEZCOELWNMB-ZETCQYMHSA-N

2.1.4 Canonical SMILES

CC(C(=O)O)OC1=C(C=C(C=C1)Br)C2=NOC=C2

2.1.5 Isomeric SMILES

C[C@@H](C(=O)O)OC1=C(C=C(C=C1)Br)C2=NOC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nmd670

2. Schembl21056999

3. Ex-a9025

4. Hy-158183

5. Cs-1049125

6. 2354321-33-6

2.3 Create Date

2019-07-20

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀BrNO₄
Molecular Weight	312.12 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.6
Heavy Atom Count	18
Formal Charge	0
Complexity	302
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

NMD670