67498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 6 7 8 8 9 2 7 4 4 5 7 6 8 10 9 11 12 9 13 14 1 1 2 1 1 2 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 5.2619 4.6783 3.732 3.732 2.866 2.866 4.6783 2 2 2.866 2.866 4.8709 1.4631 1.4631 0 -0.8047 0.5 -0.5 1 -1 0.8047 0.5 -0.5 1.62 -1.62 1.394 0.81 -0.81 8 8 8 8 8 8 8 8 8 8 1 1 2 3 3 3 4 5 6 8 2 7 4 4 5 7 6 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718062200000000000000000000000000000016000000030000000000000005801F000001E00040000000C08A19E0230C4F0100000A9032C72C200820000242200289821346CDA0826BA80959380318066C01908C9C798C8208E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,1-benzoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,1-benzoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,1-benzoxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,1-benzoxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,1-benzoxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 anthranil InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FZKCAHQKNJXICB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.037113783 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=CON=C2C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=CON=C2C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.037113783 9 0 0 0 0 0 0 0 1 -1