Chemical ID: 4116588

COc1c(cc(cc1Br)C(=O)O)Br
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

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Descriptor Annotations

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