8803 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 27 28 29 11 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 5 -1 9 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 17 18 13 19 19 9 9 10 13 24 11 13 25 16 12 20 21 14 15 19 22 23 17 26 18 27 17 18 28 29 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 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 23 24 25 26 27 28 29 6.3301 4.5981 5.4641 6.3301 2 3.732 3.732 2.866 2.866 4.5981 2.866 4.5981 3.732 3.732 2 2.866 3.732 2 5.4641 4.8101 5.2087 4.386 3.9875 3.1951 2.3291 4.269 1.4631 4.269 1.4631 4.75 -0.25 4.25 2.75 -4.75 -4.75 1.25 -0.25 -4.25 1.75 -1.25 2.75 0.25 -1.75 -1.75 -3.25 -2.75 -2.75 3.25 1.1674 1.8577 3.3326 2.6423 1.56 0.06 -1.44 -1.44 -3.06 -3.06 8 8 8 8 8 8 11 11 14 15 16 16 14 15 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 315 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C0733820000000000000000000000000000000000000300000000000000000010000001E00140000000808C1900431C882D04000890024D25B0082000021020028888108648A88202AC091918420086A960248C8271000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[(4-nitrophenyl)carbamoylamino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[[(4-nitroanilino)-oxomethyl]amino]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[(4-nitrophenyl)carbamoylamino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[(4-nitrophenyl)carbamoylamino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[(4-nitrophenyl)carbamoylamino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[(4-nitrophenyl)carbamoylamino]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H11N3O5.Na/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18;/h1-4H,5-6H2,(H,14,15)(H2,11,12,16);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HWQUPWFLAWYYBO-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.05181471 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H10N3NaO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=O)NCCC(=O)[O-])[N+](=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=O)NCCC(=O)[O-])[N+](=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.05181471 19 0 0 0 0 0 0 0 2 -1