10638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 11 11 12 12 13 9 10 4 9 16 10 17 8 19 20 7 8 9 10 11 12 13 14 13 15 18 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 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 4.666 4.666 5.5321 5.5321 2.9176 3.8 3.8 2.9061 4.666 4.666 2.9061 2 2 2.9132 1.4643 6.069 6.069 1.4643 2.3843 3.4581 -1.8246 2.1754 -0.3246 0.6754 -1.8592 -0.3246 0.6754 -0.8593 -0.8246 1.1754 1.21 -0.3454 0.6962 1.83 -0.6575 -0.6346 0.9854 1.0083 -2.1754 -2.163 8 8 8 8 8 8 8 8 8 8 8 3 3 4 6 6 6 7 7 8 11 12 4 9 10 7 8 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 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 3 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 00000371807330000000000000000000000000000000000000003C4000000000000000B10000001E00180000000C0881980030C0806200008802255250008200002402021AA8010064C808203A80D59180218060900008C9C71D88808E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2,3-dihydrophthalazine-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2,3-dihydrophthalazine-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2,3-dihydrophthalazine-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2,3-dihydrophthalazine-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-2,3-dihydrophthalazine-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2,3-dihydrophthalazine-1,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HWYHZTIRURJOHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.053826475 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H7N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)N)C(=O)NNC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)N)C(=O)NNC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.053826475 13 0 0 0 0 0 0 0 1 -1