3371116 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 7 7 7 6 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 2 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 21 10 8 10 22 6 9 7 19 27 6 7 11 10 12 9 13 14 15 23 16 24 17 25 18 26 16 28 29 18 30 31 20 32 33 21 34 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 3 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 6.3981 4.666 4.666 5.5321 6.3981 5.5321 6.3981 3.8 3.8 5.5321 7.2641 7.2641 2.9061 2.9061 8.1301 8.1301 2 2 5.5321 4.666 3.8 4.666 7.2641 7.2641 2.9132 2.9132 4.9951 8.6671 8.6671 1.4643 1.4643 6.1426 5.7441 3.2631 -2.595 -2.595 -0.595 0.905 -0.595 -1.095 0.405 -2.095 -1.095 -2.095 -1.095 0.905 -2.6297 -0.5603 -0.595 0.405 -2.1158 -1.0742 1.905 2.405 2.905 -3.215 -1.715 1.525 -3.2496 0.0596 0.595 -0.905 0.715 -2.4279 -0.7621 1.7973 2.4876 3.215 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 7 8 8 9 11 12 13 14 15 17 8 10 6 9 7 11 10 12 9 13 14 15 16 17 18 16 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 476 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980430C082C00000E81B257254008200002102000888812874980860B2C09591942008609400C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(prop-2-ynylamino)phenyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(propargylamino)phenyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H13N3O/c1-2-11-18-13-8-4-3-7-12(13)16-17(21)20-15-10-6-5-9-14(15)19-16/h1,3-10,18H,11H2,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UUZSEUROZGKANE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.105862047 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H13N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C#CCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C#CCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.105862047 21 0 0 0 0 0 0 0 1 -1