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Chemical ID: 7040110
Chemical ID:
7040110
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H14BrClO3/c23-18-9-5-16(6-10-18)21(25)13-4-15-2-1-3-20(14-15)27-22(26)17-7-11-19(24)12-8-17/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,17,22,26,11,15,23,25,12,14,18,4,3,21,10,24,13,5,19,8,27,16,20,9,7/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCOCOCCCCCCClCCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s3;w17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrClO3 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1404 |
Area: | 640.25 |
Solvation: | -2.86582 |
Coulombic: | -32.2552 |
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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