68128351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 21 22 7 18 19 20 6 16 17 7 8 9 10 12 11 13 11 14 15 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 5.672 5.672 0.5369 1.836 2.269 2.269 1.403 3.135 1.403 3.135 2.269 3.672 0.866 3.672 2.269 2.8059 1.732 0 2.3729 1.299 6.672 6.672 1.715 4.215 2.62 5.93 3.62 2.62 2.12 2.12 1.12 1.12 0.62 2.43 0.81 0.81 0 3.93 3.93 2.31 6.24 6.24 1.715 4.215 8 8 8 8 8 8 6 6 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000060000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800076C880A262292919380700064D01108D8079040000000000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminophenol;hydrate;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminophenol;hydrate;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminophenol;hydrate;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminophenol;hydrate;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylphenol;hydrate;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminophenol;hydrate;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H7NO.2ClH.H2O/c7-5-3-1-2-4-6(5)8;;;/h1-4,8H,7H2;2*1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JBYADXORFQBFKW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.0166840 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H11Cl2NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.06 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)N)O.O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)N)O.O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.0166840 11 0 0 0 0 0 0 0 4 -1