721040 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 8 7 7 6 6 6 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 2 2 3 3 3 4 4 5 6 6 7 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 4 8 5 8 16 31 32 5 6 9 10 12 9 10 13 11 19 20 14 15 21 22 23 24 25 26 16 27 17 28 18 18 29 30 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 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 30 31 32 5.5443 5.5443 9.1279 4.5981 4.5981 3.732 2.866 6.1279 3.732 2.866 7.1279 3.732 2 7.6279 7.6279 8.6279 8.6279 9.1279 3.732 2.3291 4.352 3.732 3.112 1.69 1.4631 2.31 7.3179 7.3179 8.9379 9.7479 9.7479 8.8179 0.9392 -0.6702 -1.5976 0.6345 -0.3655 1.1345 -0.3655 0.1345 -0.8655 0.6345 0.1345 2.1345 -0.8655 -0.7315 1.0005 -0.7315 1.0005 0.1345 -1.4855 0.9445 2.1345 2.7545 2.1345 -0.3286 -1.1755 -1.4024 -1.2685 1.5374 1.5374 0.1345 -1.5976 -2.1345 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 6 7 7 11 11 14 15 16 17 4 8 5 8 5 6 9 10 9 10 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073200000000000000000000000000000016000000030600000000000005801F400001E00100000000C0C819E0032C6B2481440A803A57254048288202F6220089821B56CD80E26B2C4B5BB8F3928E4D411D8E987BCC8608E20000240000810004000048000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WZPIBINNNLSKNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.110613074 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C(=C1)N=C(O2)C3=CC(=CC=C3)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C(=C1)N=C(O2)C3=CC(=CC=C3)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.110613074 18 0 0 0 0 0 0 0 1 12