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Chemical ID: 7976181
Chemical ID:
7976181
Name [?]:
4-[(2-bromo-4,6-dimethyl-phenoxy)methyl]-5-methyl-furan-2-carboxylic acid
SMILES [?]:
Cc1cc(c(c(c1)Br)OCc2cc(oc2C)C(=O)O)C
InChi [?]:
InChI=1/C15H15BrO4/c1-8-4-9(2)14(12(16)5-8)19-7-11-6-13(15(17)18)20-10(11)3/h4-6H,7H2,1-3H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,20,16,3,7,12,10,2,4,15,11,6,13,5,17,8,18,19,9,14/E:(17,18)/rA:20nCCCCCCCBrOCCCCOCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;d11s14;s15;s13;d17;s17;s4;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6876,-1.2;.024,-2.0689,-1.2108;.0391,-2.7708,-.0143;.0359,-2.0827,1.191;.0229,-.7004,1.1961;.0559,-3.0351,2.8246;.0567,-4.1298,-.0224;1.4299,-4.5251,-.0319;1.5195,-6.0294,-.0412;.4423,-6.9284,-.047;.9793,-8.1848,-.0547;2.3233,-8.064,-.0536;2.6528,-6.7661,-.0514;4.0562,-6.217,-.0503;.228,-9.4421,-.0623;-.9881,-9.4238,-.062;.8849,-10.6203,-.0695;.0269,-2.8128,-2.5214;
Chemical Details
Atom Count
Formula: | C15H15BrO4 |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.06783 |
Area: | 491.902 |
Solvation: | -3.22972 |
Coulombic: | -44.2122 |
Bond Count [?]
All: | 36 |
Single: | 30 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.181 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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