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Chemical ID: 4767191
Chemical ID:
4767191
Name [?]:
dimethyl 4-bromobenzene-1,3-dicarboxylate
SMILES [?]:
COC(=O)c1ccc(c(c1)C(=O)OC)Br
InChi [?]:
InChI=1/C10H9BrO4/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,6,7,10,5,9,8,3,11,15,4,12,2,13/rA:15nCOCOCCCCCCCOOCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s13;s8;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9BrO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36601 |
Area: | 397.368 |
Solvation: | -2.56818 |
Coulombic: | -39.1843 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 273.08 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.69 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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