chempirical

Mln9708

C20H23BCl2N2O9CAS 1201902-80-8517.12 g/mol

Open in Covalent MOL file
BOOOOHOOOHNHONHOClCl
AmideAryl halideBoronic esterCarboxylic acid

Properties

Molecular formula
C20H23BCl2N2O9
Molar mass
517.12 g/mol
Exact mass
516.0874 Da
logP
1.54Crippen estimate
Polar surface area
168.3 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
10
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
1201902-80-8
SMILES
B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl
InChIKey
YTXSYWAKVMZICI-PVCZSOGJSA-N
InChI
InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1

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

Work with Mln9708

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

Ixazomib1072833-77-233 % similar 2,4-D Isobutyl ester1713-15-130 % similar

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

Same formula

Ixazomib citrate1239908-20-3

Elsewhere

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