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N-Ethoxycarbonyl-7-ADCA

CAT: 1596-AR-C02234-01Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C02234-01Size:250 Units
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CAS Number
72820-16-7
Synonyms
(6R,7R) -7- ((ethoxycarbonyl) amino) -3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; N-Ethoxycarbonyl 7-ADCA; (6R-trans) -7-[ (Ethoxycarbonyl) amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
Molecular Formula
C11H14N2O5S
Molecular Weight
286.31
API Name
Cephalexin (Cefalexin

Chemical Information

N-Ethoxycarbonyl 7-ADCA
CAS Number72820-16-7
PubChem CID124519358
IUPAC Name(6R,7R)-7-(ethoxycarbonylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC11H14N2O5S
Molecular Weight286.31
XLogP0.2
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity476
SMILES
CCOC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)C)C(=O)O
InChI
InChI=1S/C11H14N2O5S/c1-3-18-11(17)12-6-8(14)13-7(10(15)16)5(2)4-19-9(6)13/h6,9H,3-4H2,1-2H3,(H,12,17)(H,15,16)/t6-,9-/m1/s1
InChIKey
BMFXXIXASGEOOS-HZGVNTEJSA-N
Chemical Structure
2D Structure
2D structure of N-Ethoxycarbonyl 7-ADCA
CAS: 72820-16-7
CID: 124519358
Formula: C11H14N2O5S
MW: 286.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.31
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass286.06234272
Monoisotopic Mass286.06234272
Topological Polar Surface Area121 Ų
Heavy Atom Count19
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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