60207945 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 30 33 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 3 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 2 3 4 7 8 9 27 28 10 29 30 11 13 12 14 15 17 16 18 15 19 16 20 17 21 18 22 23 24 25 26 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 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 29 30 6.001 6.8671 6.001 5.135 6.8671 2.5369 6.8671 5.135 6.8671 3.403 6.001 5.135 7.7331 4.269 6.001 4.269 7.7331 3.403 5.4641 5.672 8.27 4.269 5.4641 4.269 8.27 2.866 7.404 6.3301 2.5369 2 -0.595 -0.095 -1.595 -0.095 3.905 -3.595 0.905 -2.095 2.905 -3.095 1.405 -3.095 1.405 -1.595 2.405 -3.595 2.405 -2.095 1.095 -3.405 1.095 -0.975 2.715 -4.215 2.715 -1.785 4.215 4.215 -4.215 -3.285 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 11 12 13 14 11 13 12 14 15 17 16 18 15 16 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000000000004000000000000000000000000000306000000000000000014000001E0010000000080C81900030C680400000800024424000820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12AsN2O3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,14-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXJHALVUPJMPHJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.006387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12AsN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O[As](=O)OC2=CC=C(C=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O[As](=O)OC2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.006387 18 0 0 0 0 0 0 0 1 -1