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(2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid

PubChem CID: 3083593

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Compound Synonyms Chamazulenecarboxylic acid, 489-87-2, (2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid, 5-Azuleneacetic acid, alpha,3,8-trimethyl-, Chamazulene carboxylic acid, CHEMBL497088, CP7638L7UB, DTXSID60964139, 2-(3,8-Dimethylazulen-5-yl)propanoic acid, (alphaS)-alpha,3,8-Trimethyl-5-azuleneacetic acid, 2-(3,8-Dimethylazulen-5-yl)propanoic acid, (2S)-, 5-Azuleneacetic acid, alpha,3,8-trimethyl-, (alphaS)-
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 287.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P05979, P79208
Iupac Name (2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C15H16O2
Prediction Swissadme 1.0
Inchi Key VEHBLYQIKWPOQM-NSHDSACASA-N
Fcsp3 0.2666666666666666
Logs -4.155
Rotatable Bond Count 2.0
Logd 3.552
Compound Name (2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid
Prediction Hob Swissadme 1.0
Exact Mass 228.115
Formal Charge 0.0
Monoisotopic Mass 228.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 228.29
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.8707983176470586
Inchi InChI=1S/C15H16O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h4-8,11H,1-3H3,(H,16,17)/t11-/m0/s1
Smiles CC1=C2C=CC(=C2C=C(C=C1)[C@H](C)C(=O)O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0