chempirical

Gs-441524

C12H13N5O4CAS 1191237-69-0291.27 g/mol

Open in Covalent MOL file
NNNOOHHOOHNNH2
AlcoholEtherNitrilePrimary amine

Properties

Molecular formula
C12H13N5O4
Molar mass
291.27 g/mol
Exact mass
291.0968 Da
logP
-1.86Crippen estimate
Polar surface area
149.9 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
2
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
1191237-69-0
SMILES
C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N
InChIKey
BRDWIEOJOWJCLU-LTGWCKQJSA-N
InChI
InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1

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Work with Gs-441524

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

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

Elsewhere

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