70222055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 18 -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 7 10 6 11 8 8 12 13 14 15 1 1 1 1 2 1 1 1 1 2 1 1 2 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 0 1.732 2.5981 2.5981 1.732 0.866 1.732 0.866 3.4641 3.135 1.732 0.3291 3.1541 4.001 3.7741 0 2.269 1.7505 0.62 3.62 1.12 2.12 0.62 1.12 2.62 2.12 0.62 2.43 0 2.43 0.0831 0.31 1.1569 0 3.93 5.93 8 8 8 8 8 8 3 3 4 5 6 7 4 5 7 6 8 8 -1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0603000000000000000000000000000000000000000300000000000000000010000001A00000800000C0480980032068000020080022042000002000020200000880006088808272282111280700025C01508980780E0140E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hydride;5-methylbenzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hydride;5-methylbenzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hydride;5-methylbenzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hydride;5-methylbenzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hydride;5-methylbenzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hydride;5-methylresorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H8O2.H/c1-5-2-6(8)4-7(9)3-5;/h2-4,8-9H,1H3;/q;-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OCYHPBFCRNOMLJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 125.060254526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H9O2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 125.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [H-].CC1=CC(=CC(=C1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [H-].CC1=CC(=CC(=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 125.060254526 9 0 0 0 0 0 0 0 2 -1