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Cefaclor monohydrate

CAT: 0127-BUP17208-03Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-BUP17208-03Size:5 g
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CAS Number
70356-03-5
Synonyms
Cefaclor, Cefaclorum, Cefachlor
Purity
=95%
Smiles
O.N[C@@H](C(=O)N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1

Chemical Information

Cefaclor Monohydrate

See also: Cefaclor (broader).

CAS Number70356-03-5
PubChem CID51038
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
Molecular FormulaC15H16ClN3O5S
Molecular Weight385.8
Topological Polar Surface Area139
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity606
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O
InChI
InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1
InChIKey
WKJGTOYAEQDNIA-IOOZKYRYSA-N
Chemical Structure
2D Structure
2D structure of Cefaclor Monohydrate
CAS: 70356-03-5
CID: 51038
Formula: C15H16ClN3O5S
MW: 385.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass385.0499195
Monoisotopic Mass385.0499195
Topological Polar Surface Area139 Ų
Heavy Atom Count25
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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