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Chemical ID: 4116588
Chemical ID:
4116588
Name [?]:
3,5-dibromo-4-methoxy-benzoic acid
SMILES [?]:
COc1c(cc(cc1Br)C(=O)O)Br
InChi [?]:
InChI=1/C8H6Br2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,7,6,4,8,3,10,13,9,11,12,2/E:(2,3)(5,6)(9,10)(11,12)/rA:13nCOCCCCCCBrCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s10;s4;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6Br2O3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.42309 |
Area: | 361.332 |
Solvation: | -2.6102 |
Coulombic: | -34.8649 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.939 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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