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Chemical ID: 7969703
Chemical ID:
7969703
Name [?]:
2-[3-(3,4-dimethylphenoxy)-4-oxo-chromen-7-yl]oxyacetic acid
SMILES [?]:
Cc1ccc(cc1C)OC2=COc3cc(ccc3C2=O)OCC(=O)O
InChi [?]:
InChI=1/C19H16O6/c1-11-3-4-14(7-12(11)2)25-17-9-24-16-8-13(23-10-18(20)21)5-6-15(16)19(17)22/h3-9H,10H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,8,3,4,16,17,6,14,11,22,2,7,15,5,18,13,10,23,19,24,25,20,21,12,9/E:(20,21)/rA:25nCCCCCCCCOCCOCCCCCCCOOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s21;s22;d23;s23;/rC:.2907,1.4986,-.0125;.2287,-.0071,-.0145;-.9942,-.6477,.0672;-1.0539,-2.0275,.0652;.1148,-2.7713,-.0189;1.3405,-2.1261,-.1008;1.3941,-.7456,-.1036;2.7249,-.0441,-.193;.0589,-4.1288,-.0207;-.0559,-4.5162,-1.3205;-.0526,-3.5961,-2.3055;-.1625,-3.9207,-3.6005;-.2852,-5.1969,-4.0177;-.3965,-5.4989,-5.3679;-.5209,-6.8183,-5.7685;-.5359,-7.8466,-4.828;-.4278,-7.5659,-3.496;-.3007,-6.2409,-3.076;-.1746,-5.8966,-1.6494;-.1773,-6.7575,-.7854;-.6298,-7.1129,-7.0892;-.7419,-8.5341,-7.1874;-.8666,-8.9292,-8.6363;-.8602,-8.0808,-9.4966;-.9849,-10.2237,-8.9712;
Chemical Details
Atom Count
Formula: | C19H16O6 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.0325 |
Area: | 544.129 |
Solvation: | -5.57072 |
Coulombic: | -58.1624 |
Bond Count [?]
All: | 43 |
Single: | 34 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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