10962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 4 3 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 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 3.732 4.5981 2.866 5.4641 3.3335 4.1306 4.9966 4.1996 3.2646 2.4675 5.1541 6.001 5.7741 -0.25 -0.25 0.25 0.25 -0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7869 -0.56 0.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 13.1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C06000000002000000000000000000000000000000000000000000000000000000000018002000000008008200000200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodobutane IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodobutane IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodobutane IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodanylbutane IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodobutane InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 KMGBZBJJOKUPIA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 183.974898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C4H9I Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 184.01873 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCI SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCI 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 2012.02.08 183.974898 5 0 0 0 0 0 0 0 1 1