61708 1 2 3 4 17 7 7 7 3 1 4 -1 1 2 3 2 3 4 1 2 2 2 -1 1 3 -1 4 3 1 1 5 255 1 2 3 4 4.5981 3.732 2.866 2 0 0.5 0 -0.5 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371000300000400000000000000000000000000000000000000000000000000000000000000000820000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/ClN3/c1-3-4-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZGNIYAPHJAPRMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.9780747 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 ClN3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 77.47 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [N-]=[N+]=NCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [N-]=[N+]=NCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.9780747 4 0 0 0 1 0 1 0 1 -1