240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 3 4 8 5 9 6 10 7 11 7 12 13 14 2 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 3.732 2.866 2 3.732 2 3.732 2.866 2.866 1.4631 4.269 1.4631 4.269 2.866 2.3291 1.75 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 1.25 0.06 0.06 -1.56 -1.56 -2.37 1.56 8 8 8 8 8 8 2 2 3 4 5 6 3 4 5 6 7 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 72.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180602000000000000000000000000000000000000000300000000000000000010000001A00000000000C00A098023000800000008802285280000200002400000888010000C80820328015108021002080000889870888008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 benzaldehyde IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 benzaldehyde IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 benzaldehyde IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 benzaldehyde IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 benzaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HUMNYLRZRPPJDN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 106.041865 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H6O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 106.12194 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 17.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 106.041865 8 0 0 0 0 0 0 0 1 1