170361 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 7 7 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 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 9 10 25 13 15 14 16 6 7 9 17 6 8 10 18 19 20 8 11 12 21 22 23 24 13 26 14 27 14 16 28 29 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 4 6 7 9 17 3 1 5 6 8 10 18 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 9.2314 3.441 2.7038 7.1826 7.4414 6.7048 5.8099 5.4679 8.4543 8.873 5.1527 4.445 4.1255 3.7693 2.3711 2 7.6849 7.7561 7.0226 6.0916 8.0697 8.8952 9.4809 8.854 9.8303 5.3715 4.2397 1.9744 1.3898 -0.1051 -2.0088 0.0167 0.0602 1.0262 2.0088 -0.5318 0.4079 -0.7344 0.8285 -1.3399 0.6046 -1.167 -0.1882 -1.8286 -0.8091 0.4237 1.5604 2.5411 2.1007 -1.2207 -1.1702 0.9508 1.4482 -0.2655 -1.9201 1.1896 -2.3051 -0.699 8 8 8 8 3 3 8 8 8 8 8 8 8 2 2 3 3 4 5 7 7 8 11 12 13 15 13 15 14 16 6 6 8 11 12 13 14 14 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07300000000000000000000000000000001800000003C5880000580000060B1F000001C00100000000D08C11E043CC0B2C81000A0033467440082802431122008D8A03874980860E2C09191942008609000C8C8071080C00E88000040001000201000008000200041000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,8,14-triazatetracyclo[10.3.1.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>]hexadeca-2,4,6,8,10-pentaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JQSHBVHOMNKWFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.110947427 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H13N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2CNCC1C3=CC4=NC=CN=C4C=C23 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2CNCC1C3=CC4=NC=CN=C4C=C23 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.110947427 16 2 0 2 0 0 0 0 1 -1