44123509 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 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 9 23 24 12 15 25 15 26 27 15 28 29 10 13 14 11 16 17 12 18 19 20 21 22 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 5 10 13 14 3 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 2 2.866 3.732 2.232 4.5981 6.732 8.232 6.732 3.732 4.232 5.232 5.732 2.866 3.232 7.232 3.6494 4.3397 5.8147 5.1244 5.1494 5.8397 2.866 5.135 4.5981 7.042 8.542 8.542 7.042 6.112 1.1345 -0.3655 2.8665 2.0005 1.6345 -0.5976 -1.4636 -2.3296 1.1345 0.2685 0.2685 -0.5976 0.6345 2.0005 -1.4636 0.0564 -0.3421 0.4805 0.879 -0.8096 -1.2081 1.2545 1.3245 2.2545 -0.0606 -2.0005 -0.9266 -2.8665 -2.3296 3 9 5 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C063B180000000000000000000000000000000000000000000000000000000000000001F00100000000C88C18014010802C00000280000902C000000018000000000818000000200120080000000000410000000009811000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-5-(diaminomethyleneammonio)-2-(difluoromethyl)pentanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-5-(diaminomethylideneammonio)-2-(difluoromethyl)pentanoate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-5-(diaminomethylideneazaniumyl)-2-(difluoromethyl)pentanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-azanyl-5-[bis(azanyl)methylideneazaniumyl]-2-[bis(fluoranyl)methyl]pentanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-5-(diaminomethyleneammonio)-2-(difluoromethyl)valerate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4H,1-3,12H2,(H,14,15)(H4,10,11,13) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YEORLXJBCPPSOC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.108482 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H14F2N4O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.208466 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CC(C(F)F)(C(=O)[O-])N)C[NH+]=C(N)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CC(C(F)F)(C(=O)[O-])N)C[NH+]=C(N)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 132 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.108482 15 1 0 1 0 0 0 0 1 2