1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-hydroxyphenyl)-2-(methylamino)ethanone;sulfuric acid

2.1.2 InChI

InChI=1S/C9H11NO2.H2O4S/c1-10-6-9(12)7-3-2-4-8(11)5-7;1-5(2,3)4/h2-5,10-11H,6H2,1H3;(H2,1,2,3,4)

2.1.3 InChI Key

UGHAZQXTYSPANW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNCC(=O)C1=CC(=CC=C1)O.OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 679394-62-8

2. 1-(3-hydroxyphenyl)-2-(methylamino)ethanone;sulfuric Acid

3. 1245808-25-6

4. Schembl4016436

5. Akos015890669

6. Db-120903

7. Ft-0659131

8. Methylamino-m-hydroxyacetophenone Sulfate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃NO₆S
Molecular Weight	263.27 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	263.04635831 g/mol
Monoisotopic Mass	263.04635831 g/mol
Topological Polar Surface Area	132 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	240
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	2

1-(3-Hydroxyphenyl)-2-(Methylamino)Ethanone Sulfate