70474272 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 29 17 8 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 29 7 24 10 26 13 27 15 28 8 22 23 8 9 16 10 17 11 12 18 19 13 20 14 21 15 15 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 7 2 8 9 16 3 1 8 6 7 10 17 3 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 29 2.202 1.403 4.8671 0.5369 2.269 3.135 2.269 3.135 2.269 4.001 1.403 3.135 1.403 3.135 2.269 1.732 2.5981 3.6025 4.3996 0.866 3.672 3.672 2.5981 1.403 3.672 5.404 0 2.8059 3.202 0 7.31 7.31 3.81 2.81 8.31 6.81 7.31 5.81 6.81 5.31 5.31 4.31 4.31 3.81 6.5 7.62 6.335 6.335 5.62 5.62 8.62 8.62 7.93 4 7 4.12 2.5 0 3 3 8 8 8 8 8 8 7 8 9 9 11 12 13 14 2 6 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 178 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371C0723800040000000000000000000000000000000000300000000000000000010000001E00100800000C3CE198063006804002008002204200000200002020000888800688880B362282911380700125D011099807D0F0B50E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-amino-1,3-dihydroxy-propyl)benzene-1,2-diol;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-azanyl-1,3-bis(oxidanyl)propyl]benzene-1,2-diol;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-amino-1,3-dihydroxy-propyl)pyrocatechol;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO4.ClH/c10-6(4-11)9(14)5-1-2-7(12)8(13)3-5;/h1-3,6,9,11-14H,4,10H2;1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CAFYSZXZBUEKNY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.0611356 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H14ClNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(C(CO)N)O)O)O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(C(CO)N)O)O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.0611356 15 2 0 2 0 0 0 0 2 -1