69803454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 5 13 24 13 5 7 8 12 14 9 10 11 9 15 10 16 17 18 13 19 20 21 22 23 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 1 4 12 14 3 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 4.5981 2.866 2 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 2.866 2.866 3.732 5.135 2.3291 5.135 2.3291 3.9441 4.3426 3.176 2.3291 2.556 2.3291 3.155 -2.845 -1.345 1.655 2.655 -0.345 1.155 1.155 0.155 0.155 -1.345 3.155 -1.845 3.275 1.465 1.465 -0.155 -0.155 -1.9276 -1.2373 3.6919 3.465 2.6181 -3.155 8 8 3 8 8 8 8 4 4 5 6 6 7 8 7 8 1 9 10 9 10 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 174 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000001000000000000000000000000000000000300000000000000000010000001A0040080001CC00809800320880000200880220D208000200002000000888010000A808203280151080600024C00108881788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-bromoethyl)phenyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-bromoethyl)phenyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-bromoethyl)phenyl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-bromoethyl)phenyl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-bromoethyl)phenyl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-bromoethyl)phenyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H11BrO2/c1-7(11)9-4-2-8(3-5-9)6-10(12)13/h2-5,7H,6H2,1H3,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZFDSBRAAICLUTD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.99424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H11BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)CC(=O)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)CC(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.99424 13 1 0 1 0 0 0 0 1 -1