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Chemical ID: 4105763
Chemical ID:
4105763
Name [?]:
3-[[4-[2-(4-bromophenyl)-2-cyano-vinyl]phenoxy]methyl]benzoic acid
SMILES [?]:
c1cc(cc(c1)C(=O)O)COc2ccc(cc2)C=C(C#N)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H16BrNO3/c24-21-8-6-18(7-9-21)20(14-25)12-16-4-10-22(11-5-16)28-15-17-2-1-3-19(13-17)23(26)27/h1-13H,15H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,16,23,27,24,26,13,17,18,4,20,10,15,3,22,5,19,25,12,7,28,21,8,9,11/E:(4,5)(6,7)(8,9)(10,11)(26,27)/rA:28nCCCCCCCOOCOCCCCCCCCCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;t20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16BrNO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9791 |
Area: | 635.747 |
Solvation: | -3.91461 |
Coulombic: | -42.091 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.282 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.91 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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