69524392 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 8 8 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 2 3 3 3 4 5 5 5 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 8 18 7 6 7 19 18 7 8 9 10 11 12 13 20 15 21 16 22 14 23 14 24 25 17 26 17 27 28 1 1 2 1 1 1 3 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 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 21 22 23 24 25 26 27 28 3.732 4.5981 6.3301 2 5.4641 6.3301 5.4641 4.5981 6.3301 5.4641 7.1962 4.5981 6.3301 5.4641 5.4641 7.1962 6.3301 2.866 6.8671 6.8671 4.9272 7.7331 4.0611 6.8671 5.4641 4.9272 7.7331 6.3301 -1.25 0.25 0.25 -2.25 -1.25 1.25 -0.25 -1.75 -1.75 1.75 1.75 -2.75 -2.75 -3.25 2.75 2.75 3.25 -1.75 -0.06 -1.44 1.44 1.44 -3.06 -3.06 -3.87 3.06 3.06 3.87 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 10 11 12 13 15 16 8 9 10 11 12 13 15 16 14 14 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 328 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 00000371C0733000000000000000000000000000000000000000306000000000000000014000001E00100000000C0C81980030C682C00400980225525000820800252200088801066CC80C2636C4B59B84316866F411C8E98798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(phenylcarbamoyl)phenyl] cyanate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyanic acid [2-[anilino(oxo)methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(phenylcarbamoyl)phenyl] cyanate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(phenylcarbamoyl)phenyl] cyanate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(phenylcarbamoyl)phenyl] cyanate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyanic acid [2-(phenylcarbamoyl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H10N2O2/c15-10-18-13-9-5-4-8-12(13)14(17)16-11-6-2-1-3-7-11/h1-9H,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CMXHNIBCSYTFAR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.074227566 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.074227566 18 0 0 0 0 0 0 0 1 -1