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Chemical ID: 5781349
Chemical ID:
5781349
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=CC(=O)c3ccc(cc3)Br)Cl
InChi [?]:
InChI=1/C22H14BrClO3/c23-17-10-8-16(9-11-17)21(25)14-7-15-5-12-18(13-6-15)27-22(26)19-3-1-2-4-20(19)24/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,14,16,21,25,22,24,11,15,17,13,20,23,10,5,4,18,7,26,27,19,8,9/E:(5,6)(8,9)(10,11)(12,13)/rA:27nCCCCCCCOOCCCCCCCCCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrClO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9797 |
Area: | 603.104 |
Solvation: | -3.09787 |
Coulombic: | -31.4886 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.701 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.77 |
LogP (Chemaxon): | 6.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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