735205 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 9 9 9 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 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 13 13 13 14 14 15 16 16 17 17 18 19 19 19 20 30 20 10 11 23 10 15 12 15 10 12 14 13 21 22 16 20 24 25 17 26 19 18 27 18 28 29 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 6.8981 7.2641 5.8981 6.3981 7.2641 4.666 5.5321 4.666 3.8 4.666 5.5321 3.8 5.5321 2.9061 5.5321 2.9061 2 2 6.3981 6.3981 6.1426 5.7441 4.1291 4.9215 5.32 2.9132 2.9132 1.4643 1.4643 6.935 1.856 3.222 3.588 -3.278 -1.778 -0.278 1.222 2.722 1.222 0.722 -0.778 2.222 -1.778 0.6873 2.222 2.7566 1.2012 2.2428 2.722 -2.278 -0.8857 -0.1954 -0.588 -1.6704 -2.3606 0.0674 3.3766 0.8891 2.5549 -3.588 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 9 12 14 16 17 10 15 12 15 10 12 14 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 351 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07331800000000000000000000000000000000000003C4000000000000000B1F000001F00100800000C08C19F1431F8F6C81200A80326F26C008280292102A00998A13864988828AAC0D9D18464086A9002C8C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(trifluoromethyl)-4-quinazolinyl]amino]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H10F3N3O2/c13-12(14,15)11-17-8-4-2-1-3-7(8)10(18-11)16-6-5-9(19)20/h1-4H,5-6H2,(H,19,20)(H,16,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KOTGFASVBWSAIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.07251106 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H10F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=NC(=N2)C(F)(F)F)NCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=NC(=N2)C(F)(F)F)NCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.07251106 20 0 0 0 0 0 0 0 1 -1