65409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 15 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 11 12 13 14 14 15 16 15 13 4 5 6 7 11 21 22 10 12 17 10 11 13 14 12 18 15 16 19 16 20 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 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 2 3.732 6.8335 5.855 7.812 6.6272 7.0397 5.5443 4.5981 4.5981 5.5443 6.1279 3.732 3.732 2.866 2.866 5.7369 6.7479 3.732 2.3291 8.0046 6.0379 0.1307 1.1307 1.0922 0.886 1.2984 2.0707 0.1137 -1.674 -0.3693 -1.3693 -0.0645 -0.8693 0.1307 -1.8693 -0.3693 -1.3693 -2.2633 -0.8693 -2.4893 -1.6793 1.8878 2.2633 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 11 13 14 15 10 12 10 11 13 14 12 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 314 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718072380204100000000000000000000000016000000030000000000000005801F000001E0250082001AC0EC19E243CC6F2C99110A0433467448482802031662408D9A03F6EB80A26E2C1929384300866D019D8CA1790C0A00E00002010020300020000402004060004000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-bromo-4-chloro-1<I>H</I>-indol-3-yl) dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-bromanyl-4-chloranyl-1H-indol-3-yl) dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H6BrClNO4P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H2,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRXMUCSWCMTJGU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.89063 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H6BrClNO4P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.47 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C2=C1NC=C2OP(=O)(O)O)Cl)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C2=C1NC=C2OP(=O)(O)O)Cl)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.89063 16 0 0 0 0 0 0 0 1 -1