1 2D Structure

2D Structure

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 Formula	C₁₄H₁₅N₅O₆S₂
Molecular Weight	413.4 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	413.04637556 g/mol
Monoisotopic Mass	413.04637556 g/mol
Topological Polar Surface Area	213 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	739
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	2

Cefdinir Monohydrate

Cefdinir Monohydrate

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