chempirical

Cp-456773 sodium

C20H23N2NaO5SCAS 256373-96-3426.46 g/mol

Open in Covalent MOL file
OSOON−OHNOHNa+
Alcohol

Properties

Molecular formula
C20H23N2NaO5S
Molar mass
426.46 g/mol
Exact mass
426.1225 Da
logP
0.78Crippen estimate
Polar surface area
110.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4

Identifiers

CAS number
256373-96-3
SMILES
CC(C)(C1=COC(=C1)S(=O)(=O)[N-]C(=O)NC2=C3CCCC3=CC4=C2CCC4)O.[Na+]
InChIKey
LFQQNXFKPNZRFT-UHFFFAOYSA-M
InChI
InChI=1S/C20H24N2O5S.Na/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18;/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23);/q;+1/p-1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Mcc-950 sodium

Work with Cp-456773 sodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Mcc-950210826-40-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook