447081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 11 11 11 11 12 12 13 13 14 18 18 18 5 14 15 17 28 17 15 22 13 23 24 8 16 10 18 10 16 12 13 19 20 14 15 17 21 16 25 26 27 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 13 6 11 17 21 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7.5961 5.6993 2.5896 3.1249 7.2871 4.4918 7.5961 7.2871 5.9781 6.2871 5.027 5.9781 4.2839 6.7871 6.2871 6.7871 3.3328 7.8749 5.3181 4.5384 4.8735 7.6515 4.031 5.0814 8.3764 8.2393 7.3733 2 -1.0878 -2.8479 -1.808 -0.1607 -2.0388 -2.426 1.0878 2.0388 1.0878 2.0388 -0.7788 -1.0878 -1.4479 -0.5 -2.0388 0.5 -1.1389 2.8479 -0.2313 -0.3971 -1.6395 -2.5404 -2.8409 -2.6176 2.4834 3.3494 3.2123 -1.6164 8 8 8 8 8 8 8 8 8 8 6 1 1 5 7 7 8 9 9 12 12 13 5 14 15 8 16 10 10 16 14 15 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B800000000000000000000000000000162000000000000000000000000018000001E001C0800000C2CC18304031804500200AA0203F0380490000220A0003408818000580200120080000040000498000801029C17000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[5-(2-methyltetrazol-5-yl)-3-oxo-isoxazol-4-yl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[5-(2-methyl-5-tetrazolyl)-3-oxo-4-isoxazolyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-3-[5-(2-methyltetrazol-5-yl)-3-oxo-1,2-oxazol-4-yl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[5-(2-methyltetrazol-5-yl)-3-oxo-1,2-oxazol-4-yl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-3-[5-(2-methyl-1,2,3,4-tetrazol-5-yl)-3-oxidanylidene-1,2-oxazol-4-yl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[3-keto-5-(2-methyltetrazol-5-yl)-4-isoxazolin-4-yl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/t4-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YXLQKZHKWIKJKC-BYPYZUCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.07635282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H10N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1N=C(N=N1)C2=C(C(=O)NO2)CC(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1N=C(N=N1)C2=C(C(=O)NO2)C[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.07635282 18 1 1 0 0 0 0 0 1 -1