70090111 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 19 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 14 6 22 11 26 13 27 8 14 20 7 8 15 9 10 16 17 11 18 12 19 13 13 21 23 24 25 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 6 2 8 7 15 2 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 6.538 1.403 0.5369 2.269 3.135 2.269 2.269 3.135 1.403 3.135 1.403 3.135 2.269 4.001 2.269 3.3471 3.7456 0.866 3.672 2.5981 3.672 1.403 4.311 4.538 3.691 0 2.8059 3.1735 4.81 1.31 0.31 5.81 4.31 3.31 4.81 2.81 2.81 1.81 1.81 1.31 6.31 4.93 4.2274 4.9177 3.12 3.12 6.12 1.5 5.43 5.7731 6.62 6.8469 1.62 0 5 8 8 8 8 8 8 6 7 7 9 10 11 12 2 9 10 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 154 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000004000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C002008002204200000200002020000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000008000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO3.K/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;/t9-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DISJNRVSVMDODF-FVGYRXGTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.05324976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H13KNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNCC(C1=CC(=C(C=C1)O)O)O.[K] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC[C@@H](C1=CC(=C(C=C1)O)O)O.[K] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.05324976 14 1 1 0 0 0 0 0 2 -1