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Chemical ID: 4290854
Chemical ID:
4290854
Name [?]:
bis(4-bromophenyl) benzene-1,4-dicarboxylate
SMILES [?]:
c1cc(ccc1C(=O)Oc2ccc(cc2)Br)C(=O)Oc3ccc(cc3)Br
InChi [?]:
InChI=1/C20H12Br2O4/c21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18/h1-12H
InChi Info:
AuxInfo=1/0/N:1,2,5,4,12,14,22,24,11,15,21,25,6,3,13,23,10,20,7,17,16,26,8,18,9,19/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:26nCCCCCCCOOCCCCCCBrCOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s3;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12Br2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8019 |
Area: | 604.002 |
Solvation: | -2.29816 |
Coulombic: | -42.2257 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 476.115 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.62 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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