21648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 12 8 11 24 4 5 13 14 8 15 16 6 7 9 17 10 18 12 11 19 11 20 21 22 23 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 20 21 22 23 24 2.866 2.866 2.866 3.732 2.866 2 3.732 3.732 2 3.732 2.866 4.5981 2.654 2.2554 3.9441 4.3426 1.4631 4.269 1.4631 4.269 4.9081 5.135 4.2881 2.3291 3.155 -2.845 1.155 1.655 0.155 -0.345 -0.345 2.655 -1.345 -1.345 -1.845 3.155 1.7376 1.0473 1.0724 1.7627 -0.035 -0.035 -1.655 -1.655 2.6181 3.465 3.6919 -3.155 8 8 8 8 8 8 5 5 6 7 9 10 6 7 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 146 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C048098003206800002008802A052000002000020200008880106088808263282111280700024C01108980788C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-hydroxyphenyl)butan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-hydroxyphenyl)-2-butanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-hydroxyphenyl)butan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-hydroxyphenyl)butan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-hydroxyphenyl)butan-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NJGBTKGETPDVIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.08373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H12O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.20108 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)CCC1=CC=C(C=C1)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)CCC1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.08373 12 0 0 0 0 0 0 0 1 6