2345 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 8 8 6 6 6 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 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 8 8 4 6 7 17 18 8 11 12 9 19 10 20 13 21 13 22 14 23 15 24 25 16 26 16 27 28 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 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 19 20 21 22 23 24 25 26 27 28 3.732 2 4.5981 3.732 2.866 4.5981 5.4641 2.866 5.4641 6.3301 2 3.732 6.3301 2 3.732 2.866 3.52 3.1215 4.0611 5.4641 5.4641 6.8671 1.4631 4.269 6.8671 1.4631 4.269 2.866 0.25 0.25 1.75 1.25 -1.25 2.75 1.25 -0.25 3.25 1.75 -1.75 -1.75 2.75 -2.75 -2.75 -3.25 1.8326 1.1423 3.06 0.63 3.87 1.44 -1.44 -1.44 3.06 -3.06 -3.06 -3.87 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 9 10 11 12 14 15 6 7 11 12 9 10 13 13 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 213 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000000000C00A09802300880000400880220D208000200002400000888010008C808263280351882310024C00108A98788C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 benzyl benzoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 benzoic acid (phenylmethyl) ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 benzyl benzoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (phenylmethyl) benzoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 benzoic acid benzyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SESFRYSPDFLNCH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 212.08373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H12O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 212.24388 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 212.08373 16 0 0 0 0 0 0 0 1 1