61317236 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 8 8 7 7 6 6 6 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 11 33 16 34 5 6 23 9 20 8 21 22 7 10 9 13 11 12 14 15 24 16 17 25 18 26 15 27 28 19 19 29 20 31 30 32 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 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 28 29 30 31 32 33 34 4.5981 4.5981 3.732 5.492 2.866 3.732 4.5981 2.866 4.5981 2.866 3.732 2 5.492 3.732 2.866 3.732 2 6.3981 2.866 6.3981 2.2554 2.654 4.269 2.3291 1.4631 5.4848 3.732 2.3291 1.4631 2.866 6.9338 6.9338 5.135 4.5981 0.9573 2.9573 -0.5427 -3.5773 -0.0427 -1.5427 -2.0427 0.9573 -3.0427 -2.0427 1.4573 1.4573 -1.508 -3.5427 -3.0427 2.4573 2.4573 -2.0218 2.9573 -3.0635 0.065 -0.6253 -0.2327 -1.7327 1.1473 -0.888 -4.1627 -3.3527 2.7673 3.5773 -1.7098 -3.3756 1.2673 3.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 9 10 11 12 13 14 16 17 18 9 20 7 10 9 13 11 12 14 15 16 17 18 15 19 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 313 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 3 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 00000371C07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100800000C0CC19E043CC6F2C81200A0033467440082802031222008D8A03EEC980926E2C2D1D384740966D011C9D807B0C0B00E00000100040A40000000020008148000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5-quinolylamino)methyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5-quinolinylamino)methyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(quinolin-5-ylamino)methyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(quinolin-5-ylamino)methyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(quinolin-5-ylamino)methyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5-quinolylamino)methyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H14N2O2/c19-15-8-1-4-11(16(15)20)10-18-14-7-2-6-13-12(14)5-3-9-17-13/h1-9,18-20H,10H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VKIDMJTVLJRYAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.105527694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H14N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C(=C1)O)O)CNC2=CC=CC3=C2C=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C(=C1)O)O)CNC2=CC=CC3=C2C=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.105527694 20 0 0 0 0 0 0 0 1 -1