7896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 3 15 5 16 4 6 7 5 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 6 7 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.5369 6.001 3.403 4.269 5.135 3.403 3.403 4.6675 3.8705 4.7365 5.5335 2.783 3.403 4.023 2 6.538 0.75 0.75 0.25 0.75 0.25 -0.75 0.87 1.225 1.225 -0.2249 -0.2249 -0.75 -1.37 -0.75 0.44 0.44 3 3 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 28.7 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000000000000000000000000000000000000000010000000000040000500000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 butane-1,3-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 butane-1,3-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 butane-1,3-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 butane-1,3-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 butane-1,3-diol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PUPZLCDOIYMWBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H10O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.121 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCO)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCO)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.06808 6 1 0 1 0 0 0 0 1 1