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-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

2.1.2 InChI

InChI=1S/C16H17N9O5S3.ClH/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H

2.1.3 InChI Key

HZYJYGJIOCXOTH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl

2.2 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈ClN₉O₅S₃
Molecular Weight	548.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	547.0281559 g/mol
Monoisotopic Mass	547.0281559 g/mol
Topological Polar Surface Area	270 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	890
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

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