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Chemical ID: 7150652
Chemical ID:
7150652
Name [?]:
(2-ethoxy-4-formyl-phenyl) 3-bromobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cccc(c2)Br)C=O
InChi [?]:
InChI=1/C16H13BrO4/c1-2-20-15-8-11(10-18)6-7-14(15)21-16(19)12-4-3-5-13(17)9-12/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,7,8,5,18,20,6,13,17,9,4,11,19,21,12,3,10/rA:21nCCOCCCCCCOCOCCCCCCBrCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s6;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrO4 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49875 |
Area: | 508.64 |
Solvation: | -4.21725 |
Coulombic: | -35.3357 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.176 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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