12127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 4 11 5 19 10 5 8 7 7 9 10 12 9 13 14 15 16 17 18 1 1 1 1 2 2 1 1 2 1 1 1 2 1 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 2.866 4.5981 6.3301 3.732 4.5981 5.4641 5.4641 3.732 4.5981 6.3301 2 6.001 3.1951 4.5981 6.8671 1.69 1.4631 2.31 5.135 0.845 1.845 -2.155 0.345 0.845 -0.655 0.345 -0.655 -1.155 -1.155 0.345 0.655 -0.965 -1.775 -0.845 0.8819 0.035 -0.1919 2.155 8 8 8 8 8 8 4 4 5 6 6 8 5 8 7 7 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802285280000208002420000888010688C80D263286351A80712324C0110BB9878ACC10CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-4-methoxy-benzaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-4-methoxybenzaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-4-methoxybenzaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-4-methoxybenzaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-3-oxidanyl-benzaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-4-methoxy-benzaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVTZFYYHCGSXJV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.047344113 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.047344113 11 0 0 0 0 0 0 0 1 -1