16252 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 3 20 4 21 4 5 14 6 9 7 8 15 16 17 10 18 11 19 13 12 22 12 23 24 25 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 3 2 1 1 1 1 1 3 1 4 5 14 3 1 4 2 3 6 9 3 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 2.5369 3.769 3.403 4.269 3.403 4.769 2.5369 4.269 5.135 2.5369 4.269 3.403 6.001 3.403 4.232 5.079 5.3059 2 4.8059 2 4.079 2 4.8059 3.403 6.538 1.0485 1.9145 0.5485 1.0485 -0.4515 0.1825 -0.9515 -0.9515 1.5485 -1.9515 -1.9515 -2.4515 2.0485 1.1685 -0.1275 -0.3544 0.4925 -0.6415 -0.6415 0.7385 2.4515 -2.2615 -2.2615 -3.0715 2.3585 3 3 8 8 8 8 8 8 3 4 5 5 7 8 10 11 1 2 7 8 10 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 209 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C54A09802320080000200C01A2042000802000020000008880000088809362280111080700024C00109980780C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenyl-but-3-yne-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenyl-3-butyne-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenylbut-3-yne-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenylbut-3-yne-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenyl-but-3-yne-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenyl-but-3-yne-1,2-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GQOXDWHRXDPZJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 176.083729621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 176.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C#C)(C(C1=CC=CC=C1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C#C)(C(C1=CC=CC=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 2021.10.14 176.083729621 13 2 0 2 0 0 0 0 1 -1