Serotonin creatinine sulfate monohydrate

C₁₄H₂₃N₅O₇SCAS 61-47-2405.43 g/mol

Open in Covalent MOL file

Guanidine Phenol Primary amine

Properties

Molecular formula: C₁₄H₂₃N₅O₇S
Molar mass: 405.43 g/mol
Exact mass: 405.1318 Da
logP: -1.33Crippen estimate
Polar surface area: 226.8 Å²
H-bond donors / acceptors: 6 / 7
Rotatable bonds: 2

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child95.2% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

61-47-2

SMILES

CN1CC(=O)N=C1N.C1=CC2=C(C=C1O)C(=CN2)CCN.O.OS(=O)(=O)O

InChIKey

BKCXVJIGPVULPX-UHFFFAOYSA-N

InChI

InChI=1S/C10H12N2O.C4H7N3O.H2O4S.H2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4;/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4);1H2

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Work with Serotonin creatinine sulfate monohydrate

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

Serotonin50-67-949 % similar Serotonin adipate16031-83-747 % similar Serotonin hydrochloride153-98-047 % similar N-Acetylserotonin1210-83-939 % similar 5-Hydroxyindoleacetic acid1321-73-938 % similar 5-Hydroxyindoleacetic acid54-16-038 % similar (+-)-5-Hydroxytryptophan114-03-437 % similar 5-Hydroxytryptophan4350-09-837 % similar

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

Elsewhere

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