Cephalexine Monohydrate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₆H₂₀ClN₃O₅S

Molecular Weight

401.9 g/mol

InChI Key

YHJDZIQOCSDIQU-OEDJVVDHSA-N

1 2D Structure

Cephalexine Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;chloride;hydrate

2.1.2 InChI

InChI=1S/C16H17N3O4S.ClH.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H;1H2/t10-,11-,15-;;/m1../s1

2.1.3 InChI Key

YHJDZIQOCSDIQU-OEDJVVDHSA-N

2.1.4 Canonical SMILES

[H+].CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O.[Cl-]

2.1.5 Isomeric SMILES

[H+].CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O.[Cl-]

2.2 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀ClN₃O₅S
Molecular Weight	401.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	401.0812196 g/mol
Monoisotopic Mass	401.0812196 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	600
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4