70592951 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 17 8 8 8 7 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 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 13 9 7 21 14 26 14 13 24 25 7 8 9 10 11 15 16 17 12 18 12 19 20 14 22 23 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 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 0 2.5981 0.7015 1.5675 3.2996 1.732 2.5981 1.732 0.866 3.4641 2.5981 3.4641 2.4335 1.5675 1.1951 1.2646 0.4675 4.001 2.5981 4.001 3.135 2.8321 2.035 3.8365 3.2996 0.1645 2.12 3.62 7.43 5.93 6.93 2.12 2.62 1.12 2.62 2.12 0.62 1.12 7.43 6.93 0.81 3.095 3.095 2.43 0 0.81 3.93 7.905 7.905 7.24 6.31 7.12 8 8 8 8 8 8 6 6 7 8 10 11 7 8 10 11 12 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 128 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000040000000000000000000000000000000000300000000000000000010000001E02100800000C07C19844300E80400200880220D20800020000202000088880860A880A262283111280700024C01108980780C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-(chloromethyl)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-(chloromethyl)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-(chloromethyl)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-(chloromethyl)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylethanoic acid;2-(chloromethyl)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-(chloromethyl)phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H7ClO.C2H5NO2/c8-5-6-3-1-2-4-7(6)9;3-1-2(4)5/h1-4,9H,5H2;1,3H2,(H,4,5) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BWKAWQSPOZPXOS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.0505709 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H12ClNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.65 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CCl)O.C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CCl)O.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.0505709 14 0 0 0 0 0 0 0 2 -1