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Chemical ID: 7977194
Chemical ID:
7977194
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)OCCOc2ccc3c(c2)oc(=O)c4c3CCCC4)C(=O)O
InChi [?]:
InChI=1/C22H20O6/c23-21(24)14-4-3-5-15(12-14)26-10-11-27-16-8-9-18-17-6-1-2-7-19(17)22(25)28-20(18)13-16/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:23,24,1,2,6,22,25,12,13,8,9,4,16,3,5,11,21,14,20,15,26,18,27,28,19,7,10,17/E:(23,24)/rA:28nCCCCCCOCCOCCCCCCOCOCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s14d20;s21;s22;s23;s20s24;s3;d26;s26;/rC:-.0167,1.3783,.0096;1.1662,2.0889,.0021;2.3867,1.411,-.0131;2.4038,.0153,-.0207;1.2109,-.6872,-.0131;.0021,-.0041,.002;1.223,-2.0462,-.0205;-.1412,-2.4715,-.0097;-.1989,-4.0004,-.0173;.3637,-4.5043,1.1957;.2853,-5.858,1.1319;-.2683,-6.466,.0066;-.3557,-7.8256,-.0727;.1143,-8.6143,.9841;.6754,-8.0067,2.1206;.7614,-6.6241,2.1835;1.128,-8.7756,3.1337;1.057,-10.1121,3.0791;1.4812,-10.7635,4.0168;.504,-10.7928,1.966;.0273,-10.0793,.923;-.595,-10.712,-.2906;-.221,-12.1907,-.3793;-.5148,-12.8436,.9768;.4809,-12.298,1.9987;3.6553,2.1681,-.0216;4.7158,1.5761,-.0349;3.6358,3.5151,-.0147;
Chemical Details
Atom Count
Formula: | C22H20O6 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95081 |
Area: | 597.307 |
Solvation: | -5.98188 |
Coulombic: | -61.0556 |
Bond Count [?]
All: | 51 |
Single: | 42 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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