51374296 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 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 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 1 1 1 1 1 1 1 1 4 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 34 15 38 17 39 5 7 19 20 6 8 18 9 21 10 11 22 12 23 24 13 14 25 26 27 28 29 30 31 32 33 15 35 16 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 4 6 8 18 1 1 6 1 5 9 21 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 29 30 31 32 33 34 35 36 37 38 39 3.403 2.5369 4.269 5.135 5.135 4.269 5.135 6.001 4.269 6.001 4.269 6.8671 3.403 5.135 3.403 5.135 4.269 5.672 5.755 4.515 4.269 5.672 5.6025 6.3996 6.311 6.538 5.691 4.579 3.732 3.959 7.1771 7.404 6.5571 2.866 2.866 5.672 5.672 2 4.8059 1.155 -2.345 -3.345 2.155 1.155 0.655 3.155 0.655 -0.345 3.655 3.655 1.155 -0.845 -0.845 -1.845 -1.845 -2.345 1.465 2.155 2.155 1.275 2.845 0.1801 0.1801 3.1181 3.965 4.1919 4.1919 3.965 3.1181 0.6181 1.465 1.6919 0.845 -0.535 -0.535 -2.155 -2.035 -3.655 6 5 8 8 8 8 8 8 5 6 9 9 13 14 15 16 4 1 13 14 15 16 17 17 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 223 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 [(1R)-1-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-isopropyl-ammonium IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 [(1R,2R)-1-(3,4-dihydroxyphenyl)-1-hydroxybutan-2-yl]-propan-2-ylammonium IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 [(1R,2R)-1-(3,4-dihydroxyphenyl)-1-hydroxybutan-2-yl]-propan-2-ylazanium IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 [(1R,2R)-1-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-butan-2-yl]-propan-2-yl-azanium IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 [(1R)-1-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-isopropyl-ammonium InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1/t10-,13-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 HUYWAWARQUIQLE-ZWNOBZJWSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 240.159969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C13H22NO3+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 240.31868 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CCC(C(C1=CC(=C(C=C1)O)O)O)[NH2+]C(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC[C@H]([C@@H](C1=CC(=C(C=C1)O)O)O)[NH2+]C(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 77.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 240.159969 17 2 2 0 0 0 0 0 1 10