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Technical details about Gimeracil-13C3, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: 1184979-29-0
Molecular Formula
C5H4ClNO2
Molecular Weight
148.52  g/mol
InChI Key
ZPLQIPFOCGIIHV-VWNJCJTFSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-chloro-4-hydroxy-(4,5,6-13C3)1H-pyridin-2-one
2.1.2 InChI
InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)/i2+1,3+1,4+1
2.1.3 InChI Key
ZPLQIPFOCGIIHV-VWNJCJTFSA-N
2.1.4 Canonical SMILES
C1=C(C(=CNC1=O)Cl)O
2.1.5 Isomeric SMILES
C1=[13C]([13C](=[13CH]NC1=O)Cl)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1184979-29-0

2.3 Create Date
2013-05-17
3 Chemical and Physical Properties
Molecular Weight 148.52 g/mol
Molecular Formula C5H4ClNO2
XLogP3-0.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass148.0031206 g/mol
Monoisotopic Mass148.0031206 g/mol
Topological Polar Surface Area49.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity207
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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