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Chemical ID: 7964709
Chemical ID:
7964709
Name [?]:
3-[3-acetyl-5-(p-tolyl)-2H-1,3,4-oxadiazol-2-yl]-6-chloro-chromen-4-one
SMILES [?]:
Cc1ccc(cc1)C2=NN(C(O2)c3coc4ccc(cc4c3=O)Cl)C(=O)C
InChi [?]:
InChI=1/C20H15ClN2O4/c1-11-3-5-13(6-4-11)19-22-23(12(2)24)20(27-19)16-10-26-17-8-7-14(21)9-15(17)18(16)25/h3-10,20H,1-2H3/t20-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,27,3,7,4,6,18,17,20,14,2,25,5,19,21,13,16,22,8,11,24,9,10,26,23,15,12/E:(3,4)(5,6)/it:im/rA:27cCCCCCCCCNNCOCCOCCCCCCCOClCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;d13;s14;s15;s16;d17;s18;d19;d16s20;s13s21;d22;s19;s10;d25;s25;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6862,-1.2018;.0249,-2.0655,-1.2165;.0406,-2.773,-.0132;.0368,-2.0786,1.1977;.0229,-.6991,1.1982;.0606,-4.2507,-.0214;.0704,-4.9646,-1.0997;.0889,-6.33,-.7794;.0895,-6.3862,.6929;.0766,-5.0097,1.0982;1.3372,-7.0666,1.1941;2.3874,-7.2451,.3724;3.5195,-7.841,.7611;3.6961,-8.311,2.013;4.8859,-8.9252,2.3854;5.0431,-9.3973,3.6707;4.0229,-9.2666,4.6037;2.8348,-8.6608,4.254;2.665,-8.1792,2.9571;1.4139,-7.518,2.5382;.4839,-7.3693,3.3124;4.2442,-9.869,6.2167;.1031,-7.37,-1.6366;.118,-8.5064,-1.2115;.1005,-7.1214,-3.1229;
Chemical Details
Atom Count
Formula: | C10H8ClNO |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2585 |
Area: | 582.447 |
Solvation: | -3.30263 |
Coulombic: | -42.0148 |
Bond Count [?]
All: | 45 |
Single: | 35 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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