chempirical

Tlb 150 benzoate

C27H20ClN5O3CAS 1208070-53-4497.94 g/mol

Open in Covalent MOL file
ClNNHNNONOO
Aryl halideEsterNitrileSecondary amine

Properties

Molecular formula
C27H20ClN5O3
Molar mass
497.94 g/mol
Exact mass
497.1255 Da
logP
5.84Crippen estimate
Polar surface area
124.8 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
7
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1208070-53-4
SMILES
CC1=C(C=CC(=C1Cl)C#N)N[C@@H](C2=NN=C(O2)C3=CC=C(C=C3)C#N)[C@H](C)OC(=O)C4=CC=CC=C4
InChIKey
NQUKIBBKKLFEQU-BXKMTCNYSA-N
InChI
InChI=1S/C27H20ClN5O3/c1-16-22(13-12-21(15-30)23(16)28)31-24(17(2)35-27(34)20-6-4-3-5-7-20)26-33-32-25(36-26)19-10-8-18(14-29)9-11-19/h3-13,17,24,31H,1-2H3/t17-,24+/m0/s1

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Work with Tlb 150 benzoate

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

2-Chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile1182367-47-066 % similar

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

Elsewhere

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