3D Mol Similar

ZINC46813490

Iupac Name：(E)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-phenylprop-2-en-1-one

CAS No.：81810-66-4

Molecular Weight：306.321

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1. Names and Identifiers

1.1 Name: ZINC46813490
1.2 Synonyms: 3-chloro-n-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-n-methylbenzene-1-sulfonamide 3-chloro-n-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-n-methylbenzenesulfonamide AKOS008123542 BG00661830 MCULE-4651803230 MOLPORT-010-105-359 Z369311074

1.3 CAS No.: 81810-66-4

1.4 CID: 5387181

1.5 Molecular Formula: C₁₄H₁₇NO₃ (isomer)

1.6 Inchi: InChI=1S/C18H14N2O3/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)20(23)16-10-6-5-9-15(16)19(13)22/h2-12H,1H3/b12-11+

1.7 InChkey: IOKWXGMNRWVQHX-VAWYXSNFSA-N

1.8 Canonical Smiles: CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C=CC3=CC=CC=C3

1.9 Isomers Smiles: CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)/C=C/C3=CC=CC=C3

2. Properties

3.1 Melting point: 183-188℃

3.1 Precise Quality: 306.10000

3.1 PSA: 67.99000

3.1 logP: 3.90130

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight：306.321g/mol
Molecular Formula：C_₁₄H_₁₇NO_₃
Compound Is Canonicalized：True
XLogP3-AA：2.4
Exact Mass：306.10044231
Monoisotopic Mass：306.10044231
Complexity：547
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：63.4
Heavy Atom Count：23
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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