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Chemical ID: 7150680
Chemical ID:
7150680
Name [?]:
(2-allyl-6-ethoxy-4-formyl-phenyl) 3-bromobenzoate
SMILES [?]:
CCOc1cc(cc(c1OC(=O)c2cccc(c2)Br)CC=C)C=O
InChi [?]:
InChI=1/C19H17BrO4/c1-3-6-14-9-13(12-21)10-17(23-4-2)18(14)24-19(22)15-7-5-8-16(20)11-15/h3,5,7-12H,1,4,6H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,2,15,20,14,16,7,5,18,23,6,8,13,17,4,9,11,19,24,12,3,10/rA:24nCCOCCCCCCOCOCCCCCCBrCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s8;s20;d21;s6;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrO4 |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0857 |
Area: | 569.459 |
Solvation: | -4.15078 |
Coulombic: | -37.1302 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.24 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.17 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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