10352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 3 5 7 9 3 4 6 8 10 11 5 12 13 14 15 7 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 5 7 9 3 1 2 3 4 6 8 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.232 4.4909 3.7543 2 2.5 6.3228 6.064 4.5007 4.2876 4.0721 3.1411 1.7294 1.4523 1.9631 2.81 6.8789 6.3382 -0.4743 0.4917 1.4743 -0.6082 -1.4743 -0.2672 -1.2331 -0.3583 -1.3224 2.0066 1.5662 -0.0504 -0.8988 -1.7843 -2.0112 0.0071 -1.7892 3 3 1 2 9 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 90.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0600000000000000000000000000000000182000000200000000000000000000000001800000000000D008000000000000000008000204200000000002000000808000000080000020001000000000080000800030000000E00000000000000000000000000000001000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 bicyclo[2.2.1]hept-2-ene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 bicyclo[2.2.1]hept-2-ene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 bicyclo[2.2.1]hept-2-ene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 bicyclo[2.2.1]hept-2-ene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 bicyclo[2.2.1]hept-2-ene InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 JFNLZVQOOSMTJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 94.07825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H10 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 94.1543 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1CC2CC1C=C2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1CC2CC1C=C2 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 94.07825 7 2 0 2 0 0 0 0 1 1