9210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 9 10 4 10 8 10 4 5 8 6 7 11 9 12 9 14 13 15 16 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.866 2 3.732 3.732 4.626 4.626 5.5321 2.866 5.5321 2 4.6188 4.6188 2.866 6.0678 6.0678 1.4631 -1 0.5 0.5 -0.5 1.0347 -1.0347 0.5208 1 -0.5208 -0.5 1.6546 -1.6546 1.62 0.8329 -0.8329 -0.81 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 3 4 5 6 7 4 10 8 10 4 5 8 6 7 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 114 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 0 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371807300000000000000000000000000000000000000003C4000000000000000B1F000001C00000000000C08C11E043DD0F6081000A003346764008280293102A009D8203864988828A2C0D9D184240868800248C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 quinazoline IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 quinazoline IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 quinazoline IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 quinazoline IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 quinazoline InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 JWVCLYRUEFBMGU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 130.053098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C8H6N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 130.14664 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CC=C2C(=C1)C=NC=N2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CC=C2C(=C1)C=NC=N2 Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 25.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 130.053098 10 0 0 0 0 0 0 0 1 1