56932095 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 31 32 33 34 35 36 8 8 7 7 6 6 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 9 10 5 13 21 6 14 22 6 9 10 8 9 11 10 12 15 23 16 24 17 25 26 18 27 28 16 29 30 19 31 20 32 33 34 35 36 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 31 32 33 34 35 36 4.5981 4.5981 2.866 2.866 3.732 3.732 5.4641 5.4641 4.5981 4.5981 6.358 6.358 2.866 2.866 7.2641 7.2641 2 2 2 2 2.3291 2.3291 6.3509 6.3509 3.0781 3.4766 3.4766 3.0781 7.7998 7.7998 1.4631 1.4631 1.4631 2.5369 2.5369 1.4631 -2 2 -1 1 -0.5 0.5 -0.5 0.5 -1 1 -1.0347 1.0347 -2 2 -0.5208 0.5208 -2.5 2.5 -3.5 3.5 -0.69 0.69 -1.6546 1.6546 -2.5826 -1.8923 1.8923 2.5826 -0.8329 0.8329 -2.19 2.19 -3.81 -3.81 3.81 3.81 8 8 8 8 8 8 7 7 8 11 12 15 8 11 12 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804300082C000008802A45240008200002400000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(allylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(allylamino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H16N2O2/c1-3-9-17-13-14(18-10-4-2)16(20)12-8-6-5-7-11(12)15(13)19/h3-8,17-18H,1-2,9-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LRFLLIGBTXITGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.121177757 20 0 0 0 0 0 0 0 1 -1