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Chemical ID: 7977945
Chemical ID:
7977945
Name [?]:
2-[4-[(4-bromo-3,5-dimethyl-phenoxy)methyl]phenyl]acetic acid
SMILES [?]:
Cc1cc(cc(c1Br)C)OCc2ccc(cc2)CC(=O)O
InChi [?]:
InChI=1/C17H17BrO3/c1-11-7-15(8-12(2)17(11)18)21-10-14-5-3-13(4-6-14)9-16(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,9,14,16,13,17,3,5,18,11,2,6,15,12,4,19,7,8,20,21,10/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/rA:21nCCCCCCCBrCOCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6877,-1.1984;.0245,-2.0748,-1.2054;.0397,-2.7725,-.0065;.036,-2.0851,1.1917;.0229,-.7017,1.1965;.0178,.2368,2.8382;.0519,-2.8425,2.4944;.0277,-2.7494,-2.3854;.0482,-4.1418,-2.0651;.0527,-4.9499,-3.3371;-1.1423,-5.3319,-3.9175;-1.1382,-6.0731,-5.0843;.061,-6.4319,-5.671;1.256,-6.0491,-5.0911;1.2518,-5.3042,-3.9266;.0655,-7.2408,-6.9425;.0525,-6.3117,-8.129;.0408,-5.1155,-7.9595;.0539,-6.8132,-9.3741;
Chemical Details
Atom Count
Formula: | C17H17BrO3 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11217 |
Area: | 512.55 |
Solvation: | -3.70158 |
Coulombic: | -34.8154 |
Bond Count [?]
All: | 39 |
Single: | 32 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.219 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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