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Chemical ID: 7040395
Chemical ID:
7040395
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)Br)Br
InChi [?]:
InChI=1/C22H14Br2O3/c23-17-11-9-16(10-12-17)21(25)13-8-15-4-3-5-18(14-15)27-22(26)19-6-1-2-7-20(19)24/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,12,13,11,6,3,16,21,25,22,24,17,15,14,20,23,10,5,4,18,7,26,27,19,8,9/E:(9,10)(11,12)/rA:27nCCCCCCCOOCCCCCCCCCOCCCCCCBrBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;w16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14Br2O3 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.644 |
Area: | 623.524 |
Solvation: | -2.94409 |
Coulombic: | -31.7828 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 486.153 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.95 |
LogP (Chemaxon): | 6.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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