1646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 6 7 7 8 8 2 3 4 7 17 8 15 16 7 8 9 10 11 12 13 14 1 2 2 1 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 3.403 2.5369 2.903 3.903 6.8671 5.135 4.269 6.001 4.7365 5.5335 4.6675 3.8705 6.3996 5.6025 7.404 6.8671 2 0 -0.5 0.866 -0.866 -0 0 0.5 0.5 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 0.31 -0.62 -0.19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 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 2 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 00000371C0423000400000000000000000000000000000000000000000000000000000000000001C04100800000800C540048000004000820000000000704000000000000000800000000000000000000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-1-propanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanylpropane-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SNKZJIOFVMKAOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 139.03031432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H9NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 139.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN)CS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN)CS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 139.03031432 8 0 0 0 0 0 0 0 1 -1