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Cefdinir Monohydrate
Also known as: Cefdinir monohydrate
Molecular Formula
C14H15N5O6S2
Molecular Weight
413.4  g/mol
InChI Key
QWUVJQSNISEEQI-UHFFFAOYSA-N

1 2D Structure

Cefdinir Monohydrate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
2.1.2 InChI
InChI=1S/C14H13N5O5S2.H2O/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6;/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23);1H2
2.1.3 InChI Key
QWUVJQSNISEEQI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O.O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Cefdinir Monohydrate

2.3 Create Date
2014-03-15
3 Chemical and Physical Properties
Molecular Weight 413.4 g/mol
Molecular Formula C14H15N5O6S2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass413.04637556 g/mol
Monoisotopic Mass413.04637556 g/mol
Topological Polar Surface Area213 Ų
Heavy Atom Count27
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count2
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