58309436 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 20 2 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 18 18 19 15 20 17 30 20 31 6 19 6 7 9 8 11 12 10 14 13 21 13 23 15 22 16 24 25 18 26 17 17 27 19 28 29 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 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 28 29 30 31 4.269 6.001 2.5369 7.761 6.001 6.8671 6.001 6.8671 5.135 6.001 5.135 6.8671 5.135 7.761 5.135 6.8671 6.001 8.6671 8.6671 3.403 4.5981 4.5981 6.001 7.404 4.5981 7.7538 7.404 9.2028 9.2028 6.538 2 -1.8623 -2.8623 -1.8623 1.103 1.1377 1.6377 0.1377 2.6377 1.6377 3.1377 -0.3623 -0.3623 2.6377 3.1723 -1.3623 -1.3623 -1.8623 2.6585 1.6168 -1.3623 1.3277 -0.0523 3.7577 -0.0523 2.9477 3.7923 -1.6723 2.9705 1.3048 -3.1723 -1.5523 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 8 8 9 10 11 12 14 15 16 18 6 19 6 9 8 11 12 10 14 13 13 15 16 18 17 17 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C27230000000000000000000000000000000000000003C6080000000000000B1F400081E00000800000C0CC19E043CC6F2081200A0033467440082802031222008D8203EEC980926E2C2919384700964C011C9D80790D0F30EA0000300000240004000060000048000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H11BNO3/c18-13-7-6-11(9-14(13)20-16-19)12-5-1-3-10-4-2-8-17-15(10)12/h1-9,18-19H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CJTFHJGPOKUOLX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.0831984 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H11BNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [B](O)OC1=C(C=CC(=C1)C2=CC=CC3=C2N=CC=C3)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [B](O)OC1=C(C=CC(=C1)C2=CC=CC3=C2N=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.0831984 20 0 0 0 0 0 0 0 1 -1