1716436 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 17 8 8 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 2 3 4 4 4 5 5 5 6 6 7 7 9 11 11 12 12 13 13 13 14 14 15 16 16 17 17 10 8 9 7 13 19 6 8 11 9 12 8 10 10 14 18 15 20 16 21 22 15 23 24 17 25 26 27 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 4.5981 6.3301 6.3301 4.5981 7.1962 7.1962 5.4641 6.3301 6.3301 5.4641 8.0901 8.0901 3.732 8.9962 8.9962 2.866 2 8.0829 4.5981 8.0829 4.1306 3.3335 9.5319 9.5319 2.866 2 1.4631 1 -2 2 -1 -0.5 0.5 -0.5 -1 1 0.5 -1.0347 1.0347 -0.5 -0.5208 0.5208 -1 -0.5 -1.6546 -1.62 1.6546 -0.0251 -0.0251 -0.8329 0.8329 -1.62 0.12 -0.81 8 8 8 8 8 8 5 5 6 11 12 14 6 11 12 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000040000000000000000000000000000000000304000000000000000810000001E02100000000C0EC19804300082C000008802A45240008200002400000888818802C84820328195318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(allylamino)-3-chloro-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(allylamino)-3-chloro-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10ClNO2/c1-2-7-15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h2-6,15H,1,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PYIGZVBXHAUBPU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.0400063 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10ClNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.0400063 17 0 0 0 0 0 0 0 1 3