90239 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 7 13 8 13 10 14 12 23 24 6 9 11 12 15 16 8 9 10 17 11 18 19 20 21 22 25 26 27 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 15 16 17 18 19 20 21 22 23 24 25 26 27 7.8133 7.8133 6.001 2.5369 5.135 4.269 6.8671 6.8671 6.001 6.001 5.135 3.403 8.3969 5.135 3.8705 4.6675 6.001 4.5981 3.8015 3.0044 8.8578 8.8578 2 2.5369 5.445 4.5981 4.825 -1.2447 0.3647 1.56 -1.44 -0.94 -1.44 -0.94 0.06 -1.44 0.56 0.06 -0.94 -0.44 2.06 -1.915 -1.915 -2.06 0.37 -0.4651 -0.4651 -0.8547 -0.0253 -1.13 -2.06 2.5969 2.37 1.5231 8 8 8 8 8 8 5 5 7 7 8 10 9 11 8 9 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 188 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C04C19807320E804004008002204200000208002020000088800688881D272284B11BA0302225D0150EA80790F0BC0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(7-methoxy-1,3-benzodioxol-5-yl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13NO3/c1-12-8-4-7(2-3-11)5-9-10(8)14-6-13-9/h4-5H,2-3,6,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ORXQUAPZHKCCAX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.08954328 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC2=C1OCO2)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC2=C1OCO2)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.08954328 14 0 0 0 0 0 0 0 1 -1