123279 1 2 3 4 5 6 5 5 5 5 1 1 1 1 2 2 3 3 2 3 4 5 4 5 4 5 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 2.5318 2.0939 3.001 2 2.829 0.7351 -0.7351 -0.1877 -0.1877 -0.7351 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 106 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371038000000000000000000000000012244890000000000000000000000000000000006000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/CB4/c2-1-3(2)5(1)4(1)2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 INAHAJYZKVIDIZ-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 56.037222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 CB4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 55.2547 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 B12B3C14B2B43 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 B12B3C14B2B43 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 56.037222 5 0 0 0 0 0 0 0 1 1