Chemical ID: 5139250

COc1cc(c(cc1C(=O)O)Br)C(=O)O
Chemical ID:
5139250
Name [?]:
2-bromo-5-methoxy-benzene-1,4-dicarboxylic acid
SMILES [?]:
COc1cc(c(cc1C(=O)O)Br)C(=O)O
InChi [?]:
InChI=1/C9H7BrO5/c1-15-7-3-4(8(11)12)6(10)2-5(7)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,7,4,5,8,6,3,13,9,12,14,15,10,11,2/E:(11,12)(13,14)/rA:15nCOCCCCCCCOOBrCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;s5;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H7BrO5
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:5.10632
Area:373.584
Solvation:-4.23328
Coulombic:-59.6329
Bond Count [?]
All:15
Single:10
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:275.053
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.97
LogP (Chemaxon):1.62

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Descriptor Annotations

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