67701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 18 8 6 9 9 14 15 9 16 17 7 10 11 8 12 13 1 1 2 1 2 1 1 1 1 1 1 1 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 7.7331 6.8671 4.269 2.5369 3.403 5.135 6.001 6.8671 3.403 4.7365 5.5335 6.3996 5.6025 2 2.5369 3.9399 2.866 8.27 0.595 -0.905 0.595 0.595 -0.905 0.095 0.595 0.095 0.095 -0.3799 -0.3799 1.07 1.07 0.285 1.215 -1.215 -1.215 0.285 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 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 3 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 00000371C0633000000000000000000000000000000000000000000000000000000000000000001E00100800000800C18004010802400200280000902C000000010000000000010000000000080000000040000200000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-guanidinopropanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(diaminomethylideneamino)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(diaminomethylideneamino)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(diaminomethylideneamino)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[bis(azanyl)methylideneamino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-guanidinopropionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KMXXSJLYVJEBHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.069476538 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H9N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN=C(N)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN=C(N)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.069476538 9 0 0 0 0 0 0 0 1 -1