9958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 6 16 7 17 4 5 9 6 10 8 11 7 8 12 13 14 15 1 1 1 1 2 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 4.269 2.5369 5.135 5.135 4.269 4.269 3.403 3.403 6.001 5.672 4.269 2.866 5.691 6.538 6.311 4.8059 2 1.345 0.345 -1.155 -0.155 -1.655 0.345 -0.155 -1.155 -1.655 0.155 -2.275 -1.465 -2.1919 -1.965 -1.1181 1.655 0.035 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 8 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.9 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 2 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 00000371C0603000000000000000000000000000000000000000300000000000000000010000001A00000800000C0480980032068000020080022042000002000020200008880006888809262282111280700124C01109980780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylpyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 124.052429494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H8O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 124.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 124.052429494 9 0 0 0 0 0 0 0 1 -1