10719 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 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 1 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 2 3 6 4 7 8 12 10 13 6 9 11 15 8 16 17 14 18 19 11 20 21 22 23 24 25 26 27 28 29 30 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 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 5.3742 5.3792 6.3189 4.6005 3.6155 4.5893 6.3269 6.9065 2.9881 3.6244 3.1861 6.6248 4.8278 2 4.7242 6.5224 7.5265 3.5311 2.7877 3.2403 2.5661 7.2151 6.8145 6.0345 4.2241 4.9688 5.4316 1.9045 1.3874 2.0955 0.6698 -0.3302 0.9793 -0.9575 1.062 1.2894 -0.6302 0.1775 1.8408 -0.7399 0.1589 1.9313 -1.9313 1.6868 1.8946 -1.2185 0.1806 2.14 2.4275 -1.2265 0.1558 1.7417 2.5216 2.121 -2.0723 -2.5351 -1.7904 2.2994 1.5913 1.0742 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 4 5 5 7 10 3 6 4 7 8 10 6 11 8 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 185 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0700000000000000000000000000000000180000000000000000600000000C10000001800000000000C008018003200C00000008002204200000200002000000888000000880820228011108020002080000888070080C00E80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-ethyl-1,4-dimethyl-azulene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-ethyl-1,4-dimethylazulene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-ethyl-1,4-dimethylazulene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-ethyl-1,4-dimethylazulene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-ethyl-1,4-dimethyl-azulene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chamazulene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GXGJIOMUZAGVEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC2=C(C=CC2=C(C=C1)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC2=C(C=CC2=C(C=C1)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.125200510 14 0 0 0 0 0 0 0 1 -1