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Chemical ID: 7976053
Chemical ID:
7976053
Name [?]:
3-[2-(6-chloro-4-methyl-2-oxo-chromen-7-yl)oxyethoxy]benzoic acid
SMILES [?]:
Cc1cc(=O)oc2c1cc(c(c2)OCCOc3cccc(c3)C(=O)O)Cl
InChi [?]:
InChI=1/C19H15ClO6/c1-11-7-18(21)26-16-10-17(15(20)9-14(11)16)25-6-5-24-13-4-2-3-12(8-13)19(22)23/h2-4,7-10H,5-6H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,15,14,3,22,9,12,2,21,17,8,10,7,11,4,23,26,5,24,25,16,13,6/E:(22,23)/rA:26nCCCCOOCCCCCCOCCOCCCCCCCOOCl/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s10;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0061,-.6954,-1.1675;.0253,-2.1051,-1.1489;.0286,-2.7124,-2.2046;.0404,-2.7949,.0024;.0374,-2.1692,1.1991;.0243,-.7628,1.2543;.0208,-.1103,2.4923;.0301,-.8425,3.6451;.0436,-2.2358,3.5962;.0527,-2.8972,2.379;.0532,-2.9501,4.7507;.0658,-4.3307,4.3822;.0772,-5.1954,5.6443;-1.1441,-5.0068,6.3619;-1.0765,-5.7956,7.4666;.0523,-6.5706,7.6978;.1268,-7.3753,8.8196;-.9205,-7.4139,9.7173;-2.0594,-6.6379,9.4937;-2.1306,-5.8217,8.3637;-3.1828,-6.6764,10.4525;-4.1726,-6.0004,10.2558;-3.1093,-7.4612,11.545;.0257,-.0333,5.181;
Chemical Details
Atom Count
Formula: | C19H15ClO6 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54839 |
Area: | 587.834 |
Solvation: | -6.14746 |
Coulombic: | -60.3102 |
Bond Count [?]
All: | 43 |
Single: | 34 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.772 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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