9834234 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 7 7 7 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 2 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 6 7 10 8 9 24 12 14 15 6 7 8 16 9 17 18 19 20 21 22 23 11 12 13 25 26 14 15 27 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 5 6 8 7 16 2 1 6 1 9 5 17 2 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 4.3778 6.9249 2 3.7489 5.386 5.386 4.3778 6.3371 6.3371 3.6721 3.9329 2.7056 3.2273 2.2608 3.4881 5.2548 5.2548 4.3795 3.7578 6.874 6.0849 6.0849 6.874 7.5449 4.5321 2.544 1.8233 1.5001 2.0042 0.3398 -2.8132 2.5042 1.5042 2.5084 2.8132 1.1952 0.7915 -0.1739 1.0483 -0.8824 -0.6256 -1.8478 3.344 0.6644 3.1284 2.5092 3.1232 3.3796 0.6288 0.8852 2.0042 -0.3331 1.6469 -1.0649 8 8 5 5 8 8 8 8 3 3 5 6 10 10 11 13 12 14 16 17 11 12 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 294 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07380000000000000000000000000005801600000002C0000000580000000018000001C00100000000D28C11A043CC093C81000B00634674400A2802031122000D8A028749808E0E2C0D191942008609000C8C80E1000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(1<I>S</I>,5<I>R</I>)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]nicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N4/c12-2-8-1-10(5-13-3-8)15-7-9-4-14-6-11(9)15/h1,3,5,9,11,14H,4,6-7H2/t9-,11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GPXAWLDGWSBLKM-ONGXEEELSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.106196400 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H12N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2CN(C2CN1)C3=CN=CC(=C3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H]2CN([C@H]2CN1)C3=CN=CC(=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.106196400 15 2 2 0 0 0 0 0 1 -1