70630242 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 26 27 28 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 2 3 4 5 7 27 28 7 8 10 11 9 16 14 15 12 17 13 18 13 19 20 21 22 23 24 25 26 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 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 20 21 22 23 24 25 26 27 28 6.3301 5.4641 7.1962 5.8301 6.8301 4.5981 5.4641 3.732 2.866 4.5981 6.3301 5.4641 6.3301 2 2.866 3.732 4.0611 6.8671 5.4641 6.8671 2.31 1.4631 1.69 2.246 2.866 3.486 7.1962 5.2101 1.19 0.69 1.69 2.056 0.324 -0.81 -0.31 -0.31 -0.81 -1.81 -0.81 -2.31 -1.81 -0.31 -1.81 0.31 -2.12 -0.5 -2.93 -2.12 0.2269 -0 -0.8469 -1.81 -2.43 -1.81 2.31 2.056 8 8 8 8 8 8 6 6 7 10 11 12 7 10 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 277 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703802000000000000000000000000000000000000300000000000000000010000001A00000820000C0480980032068000011080422042008002000020200008880006088808262280111280300024C01108880780C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-methylprop-1-enyl)phenyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-methylprop-1-enyl)phenyl] dihydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-methylprop-1-enyl)phenyl] dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-methylprop-1-enyl)phenyl] dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-methylprop-1-enyl)phenyl] dihydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-methylprop-1-enyl)phenyl] dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13O4P/c1-8(2)7-9-5-3-4-6-10(9)14-15(11,12)13/h3-7H,1-2H3,(H2,11,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VPPGOVPHTRFVLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.05514589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H13O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC1=CC=CC=C1OP(=O)(O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC1=CC=CC=C1OP(=O)(O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.05514589 15 0 0 0 0 0 0 0 1 -1