chempirical

Blu 9931

C26H22Cl2N4O3CAS 1538604-68-0509.39 g/mol

Open in Covalent MOL file
NHOHNNNClOOCl
AlkeneAmideAryl halideEtherSecondary amine

Properties

Molecular formula
C26H22Cl2N4O3
Molar mass
509.39 g/mol
Exact mass
508.1069 Da
logP
6.80Crippen estimate
Polar surface area
85.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7

Identifiers

CAS number
1538604-68-0
SMILES
CC1=C(C(=CC=C1)NC(=O)C=C)NC2=NC=C3C=C(C=CC3=N2)C4=C(C(=CC(=C4Cl)OC)OC)Cl
InChIKey
TXEBNKKOLVBTFK-UHFFFAOYSA-N
InChI
InChI=1S/C26H22Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h5-13H,1H2,2-4H3,(H,30,33)(H,29,31,32)

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Work with Blu 9931

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

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

Elsewhere

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