9882972 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 17 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17 18 18 18 19 19 20 17 9 28 12 13 8 11 13 12 13 14 21 9 12 22 10 23 11 24 25 26 27 15 16 17 18 19 29 20 30 31 32 20 33 21 1 1 1 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 9 12 22 1 1 9 2 8 10 23 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 8.4024 2.6067 5.1236 5.1236 3.8636 5.4024 10.4024 3.8636 2.9173 2.3337 2.9173 4.8146 4.8146 6.4024 6.9024 6.9024 7.9024 6.4024 7.9024 8.4024 9.4024 3.8624 2.3048 1.8729 1.8729 2.38 3.1684 2 6.5924 5.8655 6.0924 6.9393 8.2124 -1.7936 1.6937 1.6986 -1.8216 -0.5615 -0.0615 -0.0615 0.4385 0.7432 -0.0615 -0.8662 0.7475 -0.8705 -0.0615 -0.9275 0.8045 -0.9275 -1.7936 0.8045 -0.0615 -0.0615 1.2885 0.8394 0.3532 -0.4762 -1.1755 -1.4332 1.8216 1.3414 -1.4836 -2.3305 -2.1036 1.3414 6 5 8 8 8 8 8 8 8 9 14 14 15 16 17 19 22 2 15 16 17 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 531 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 1 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 00000371C0733000040000000000000000000000000162C00000300000000000160000010000001E02000800000C3EE1982633C083000200980625525000A200002106000888018866888AF036C192B19460086AA722D8C82F1881400E08000200020300001000040004060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(7<I>R</I>,7<I>a</I><I>S</I>)-7-hydroxy-1,3-dioxo-5,6,7,7<I>a</I>-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(7R,7aS)-7-oxidanyl-1,3-bis(oxidanylidene)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloranyl-3-methyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(7R,7aS)-7-hydroxy-1,3-diketo-5,6,7,7a-tetrahydropyrrol[1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KEJORAMIZFOODM-PWSUYJOCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.0567189 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.71 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.0567189 21 2 2 0 0 0 0 0 1 -1