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Chemical ID: 5797037
Chemical ID:
5797037
Name [?]:
[4-[[2-(2,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 3-bromobenzoate
SMILES [?]:
Cc1ccc(c(c1)C)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C25H23BrN2O5/c1-16-7-9-21(17(2)11-16)32-15-24(29)28-27-14-18-8-10-22(23(12-18)31-3)33-25(30)19-5-4-6-20(26)13-19/h4-14H,15H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,23,29,28,30,3,17,4,18,7,21,32,15,10,2,6,16,27,31,5,19,20,11,25,33,14,13,12,26,22,9,24/rA:33nCCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23BrN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8534 |
Area: | 730.401 |
Solvation: | -7.40657 |
Coulombic: | -53.7014 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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