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Chemical ID: 6646527
Chemical ID:
6646527
Name [?]:
[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C26H25BrN2O4/c1-2-3-4-19-5-13-23(14-6-19)32-18-25(30)29-28-17-20-7-15-24(16-8-20)33-26(31)21-9-11-22(27)12-10-21/h5-17H,2-4,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,19,23,28,32,29,31,7,9,20,22,17,12,5,18,27,30,8,21,13,25,33,16,15,14,26,11,24/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25BrN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8072 |
Area: | 758.18 |
Solvation: | -6.1473 |
Coulombic: | -47.7729 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 509.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.01 |
LogP (Chemaxon): | 6.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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