5960404 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 37 38 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 18 37 19 38 22 23 24 8 16 33 9 17 34 24 35 24 36 12 14 16 13 15 17 18 25 19 26 20 27 21 28 29 30 22 23 22 31 23 32 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 10 12 14 16 6 29 1 1 11 13 15 17 30 7 2 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 37 38 6.3301 3.732 8.0622 2 5.4641 7.1962 5.4641 7.1962 6.3301 8.0622 4.5981 7.1962 4.5981 8.9282 3.732 8.0622 5.4641 7.1962 3.732 8.9282 2.866 8.0622 2.866 6.3301 6.6592 5.135 9.4651 3.732 8.5991 6.001 9.4651 2.3291 6.6592 4.9272 7.7331 6.8671 5.7932 4.269 -4.905 5.595 -5.905 4.595 -0.405 -1.405 1.595 -0.405 1.095 -2.905 3.095 -3.405 4.095 -3.405 2.595 -1.905 2.595 -4.405 4.595 -4.405 3.095 -4.905 4.095 0.095 -3.095 4.405 -3.095 1.975 -1.595 2.905 -4.715 2.785 -1.715 1.285 -0.095 1.405 -4.595 5.905 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 694 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B800000000000000000000000000000000000000204000000000000000000000001E00180800000C04C180040100006202008802A05650020000002020020E28804000480800000001000040001040000881820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[(E)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[(E)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[(<I>E</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(<I>Z</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[(E)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[(E)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)19-17-8-10-2-4-12(21)14(23)6-10/h1-8,16-17,22-23H,(H2,18,19,24)/b9-7-,10-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QNMMJMOLGYPXOD-FKJILZIQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.09641956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=O)C(=CC1=CNNC(=O)NNC=C2C=CC(=O)C(=C2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C\1=CC(=O)C(=C/C1=C/NNC(=O)NN/C=C\2/C=CC(=O)C(=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.09641956 24 0 0 0 2 2 0 0 1 -1