19752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 5 10 6 10 10 21 22 6 7 14 15 16 8 9 11 17 12 18 13 19 13 20 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 2 6 7 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 3.7044 2.8954 4.2044 2.6166 3.7044 4.5134 3.7044 2.8384 4.5704 3.2044 2.8384 4.5704 3.7044 4.2568 4.8234 5.0798 2.3014 5.1074 2.3014 5.1074 2.8688 2 -3.4571 1.1307 2.0817 2.8907 0.5429 1.1307 -0.4571 -0.9571 -0.9571 2.0817 -1.9571 -1.9571 -2.4571 0.2614 0.5937 1.3828 -0.6471 -0.6471 -2.2671 -2.2671 3.4571 2.8259 3 8 8 8 8 8 8 5 7 7 8 9 11 12 7 8 9 11 12 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0732000040000000000000000000000000100000000300000000000000000010000001E02100000000C16E19826310082400400A00220422400020001200500088800000A890A262281B31989300024C00108A80790C0A00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-chlorophenyl)-4,5-dihydrooxazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-chlorophenyl)-4,5-dihydrooxazol-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-chlorophenyl)-2-oxazolin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H9ClN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAHOPPGVHWVBRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.0403406 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H9ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.63 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC(=N1)N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC(=N1)N)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.0403406 13 1 0 1 0 0 0 0 1 -1