439516 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 30 31 32 33 34 35 36 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 13 13 14 14 14 15 15 16 16 17 18 19 19 11 12 12 19 36 9 25 26 27 7 11 28 13 29 9 10 20 21 12 22 11 23 24 15 16 17 18 19 17 30 18 31 32 33 34 35 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 9 5 8 12 22 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 30 31 32 33 34 35 36 2.866 7.1962 6.3301 2 5.4641 3.732 2.866 4.5981 5.4641 4.5981 3.732 6.3301 2.866 2.866 2 3.732 2 3.732 2.866 4.386 3.9875 6.001 4.8101 5.2087 5.4641 6.0841 4.8441 4.269 2.3291 1.4631 4.269 1.4631 4.269 3.0781 3.4766 2 2 3.5 2 -4.5 4.5 0.5 0 3 3.5 2 1.5 3 -1 -3 -1.5 -1.5 -2.5 -2.5 -4 3.5826 2.8923 3.81 1.4174 2.1077 5.12 4.5 4.5 0.19 0.31 -1.19 -1.19 -2.81 -2.81 -4.5826 -3.8923 -5.12 6 8 8 8 8 8 8 9 13 13 14 14 15 16 5 15 16 17 18 17 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00180800000C28E1980630C880620200880225D258008204002002021AA881806C880A363280919180700064D00108D8079CD7210E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-5-[2-[4-(hydroxymethyl)phenyl]hydrazino]-5-oxo-pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-5-[[4-(hydroxymethyl)phenyl]hydrazo]-5-oxopentanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-azaniumyl-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxidanylidene-pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-5-keto-5-[N'-(4-methylolphenyl)hydrazino]valerate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SRSPQXBFDCGXIZ-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.12190603 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)[O-])[NH3+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)[O-])[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.12190603 19 1 1 0 0 0 0 0 1 -1